Aleksey E. Kuznetsov- Ph.D.
- Professor (Assistant) at Universidad Técnica Federico Santa María
Aleksey E. Kuznetsov
- Ph.D.
- Professor (Assistant) at Universidad Técnica Federico Santa María
About
163
Publications
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5,259
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Introduction
Current projects:
(1) Design of novel building blocks for nanotechnology: complexes of graphene/graphene oxide with core-modified metalloporphyrins and their derivatives.
(2) Engineering of partially and fully core-modified (metallo)porphyrins as novel classes of building blocks for nanotechnology.
(3) Computational studies of biomedically important molecules bound to semiconductor NPs.
Collaborative projects:
➢ Synthesis, characterization, and computational studies of organometallic complexes of Ru with potential anticancer activity.
➢ Synthesis and characterization of versatile organic complexes with potential antimalarial and other pharmacological activitity.
➢ Studies of composites formed by NPs of various metal oxides and polymers.
Methods: Density functional theory approach.
Current institution
Additional affiliations
March 2014 - December 2016
Position
- Professor
Description
- Design of novel classes of building blocks for nanotechnology: core-modified metalloporphyrins and their derivatives
February 2013 - February 2014
December 2005 - March 2007
Publications
Publications (163)
The process of developing of new drugs is greatly hampered by their inadequate physicochemical, pharmacokinetic, and intrinsic characteristics. In this regard, the selected chloro indolinone, (Z)-6-chloro-3-(2-chlorobenzylidene)indolin-2-one (C1), and nitro indolinone, (Z)-6-chloro-3-(2-nitrobenzylidene)indolin-2-one (C2), were subjected to SwissAD...
The current work is about the modification of primary amine functionalized drugs, pyrimethamine and 4-amino-N-(2,3-dihydrothiazol-2-yl)benzenesulfonamide, via condensation reaction with 2-hydroxy-1-naphthaldehyde to produce new organic zwitterionic compounds (E)-1-(((4-(N-(2,3-dihydrothiazol-2-yl)sulfamoyl)phenyl)iminio)methyl)naphthalen-2-olate (D...
Leveraging rare-earth elements as one of the eco-friendly candidates to protect alloy coatings, this study performed the europium functionalization of carbon nanotubes (Eu-CNT) for magnesium alloy protection in the 3.5%...
The development of novel high-performance corrosion protection coatings for Mg alloys still represents a great research challenge. Strongly motivated by the lack of studies of Sm-containing materials as corrosion protectors/inhibitors and by successful studies of graphene oxide (GO)-based composites for this purpose, we developed the novel Sm-modif...
Polymorphism is an exciting feature of chemical systems where a compound can exist in different crystal forms. The present investigation is focused on the two polymorphic forms, triclinic (MSBT) and monoclinic (MSBM), of ethyl 3-iodo-4-((4-methylphenyl)sulfonamido)benzoate prepared from ethyl 4-amino-3-iodobenzoate. The prepared polymorphs were una...
Five new difluorinated biphenyl compounds, 4'-(tert-butyl)-3,4-difluoro-1,1'-biphenyl (TBDFBP), 1-(3',4'-difluoro-[1,1'-biphenyl]-4-yl)ethanone (DFBPE), 3',4'-difluoro-2,5-dimethoxy-1,1'-biphenyl (DFDMBP), 3,4-difluoro-3'-nitro-1,1'-biphenyl (DFNBP), and (3',4'-difluoro-[1,1'-biphenyl]-3-yl)(methyl)sulfane (DFBPMS), have been successfully synthesiz...
The effective preparation of two new pyrimidineand pyridine-based organic crystalline salts with substituted acidic
moieties (i.e., (Z)-4-(naphthalen-2-ylamino)-4-oxobut-2-enoic acid
(DCNO) and 2-hydroxy-3,5-dinitrobenzoic acid (PCNP)) using
methanol as a solvent has been reported. These molecular salts
have ionic interactions that are responsible...
Malaria is a serious illness transmitted through the bite of an infected mosquito, which is caused by a type of parasite called plasmodium and can be fatal if left untreated. Thus, newer antimalarials with unique mode of actions are encouraged. Fused pyridines have been vastly reported for numerous pharmacological activities including but not limit...
This book discusses the theoretical and practical aspects required to formulate conventional drug dosage forms and advanced technology-based therapeutics. It is organized into four sections: “Preformulation”, “Formulation Design and Approaches”, “Characterization and Analysis”, and “Cocrystal Engineering”. The approaches discussed enhance the overa...
Computational pharmacology and chemistry of drug-like properties along with pharmacokinetic studies have made it more amenable to decide or predict a potential drug candidate. 4-Hydroxyisoleucine is a pharmacologically active natural product with prominent antidiabetic properties. In this study, ADMETLab 2.0 was used to determine its important drug...
Metal-organic frameworks (MOFs) are tunable porous network compounds composed of inorganic nodes bound by various organic linkers. Here we report the density functional theory (DFT) study of the MOF novel building blocks made of the Cu4 clusters protected by four organic ligands having two phenyl rings and terminated either with Cl or Br atom (prec...
A series of multistep synthesis protocols was adopted to synthesize substituted imidazopyridines (IMPs) (SM-IMP-01 to SM-IMP-13, and DA-01-05). All substituted IMPs were then characterized using standard spectroscopic techniques such as 1H-NMR, 13C-NMR, elemental analyses, and mass spectrometry. Our both in vitro qualitative and quantitative result...
A unique property of graphene oxide (GO)-based functionalized materials is their corrosion retardation. We have designed a butylamine functionalized GO material as a corrosion-resistant coating for magnesium alloys in a 3.5% NaCl environment. The functionalized materials were characterized by different spectroscopic techniques: Raman, FESEM (field...
Co-crystals are multicomponent molecular materials held together through non-covalent interactions that have recently attracted the attention of supramolecular scientists. They are the monophasic homogeneous materials where a naturally occurring pharmaceutical active ingredient (API) and a pharmaceutically acceptable co-crystal former are bonded to...
RNA-based therapeutics hold a great promise in treating a variety of diseases. However, double-stranded RNAs (dsRNAs) are inherently unstable, highly charged, and stiff macromolecules that require a delivery vehicle. Cationic ligand functionalized gold nanoparticles (AuNPs) are able to compact nucleic acids and assist in RNA delivery. Here, we use...
Three symmetrical bis-aryl-α,β-unsaturated ketone derivatives, 2,6-di((E)-benzylidene)-cyclohexan-1-one (DBC), 2,6-bis((E)-4-chlorobenzylidene)cyclohexan-1-one (BCC), and (1E,1'E,4E,4'E)-5,5'-(1,4-phenylene)bis(2-methyl-1-phenylpenta-1,4-dien-3-one) (PBMP), have been prepared using the aldol condensation approach toward ketones having two enolizabl...
The enhancement of both the corrosion resistance of metal alloys by coatings and the electrochemical stability of new materials remains an on-going challenge. Selenium and graphene oxide (GO) functionalized materials showing significant corrosion inhibition and electrochemical stability have been prepared and characterised in this work. Also, we pe...
![Structure of the ethylated pillar[5]arene (EtP5A)](publication/361941997/figure/fig1/AS:11431281127113853@1678936243235/Structure-of-the-ethylated-pillar5arene-EtP5A_Q320.jpg)
Host–guest binding selectivity of the perethylated pillar[5]arene (EtP5A) macrocycles with aliphatic modified hydrocarbons, i.e., octane, 1,7-octadiene, and 1,7-octadiyne as guests, has been investigated computationally employing molecular docking simulations. Density functional theory (DFT) investigations were also performed on these host–guest co...
Thermally stable cycloheptatrienyl metal complexes bearing the trifluoromethyl moiety are reported for the first time. While the syntheses, properties and structural characterizations of transition metal complexes of the type [(η⁵–C5H5)MLnCF3] are well known in organometallic chemistry, analogous chemistry of the elusive [(η⁷–C7H7)MLnCF3] complexes...
The studies carried out in this paper are directed towards preparation of nanocomposite films of PVA (polyvinyl alcohol)-GO (graphene oxide) with variable wt% of GO by simple solution mixing technique and exploration of spectroscopic, surface morphological, structural, optical, electrical, and mechanical properties. In this article, the detailed mo...
Host−guest binding selectivity of the perethylated pillar[5]arene (EtP5A) macrocycles with aliphatic modified hydrocarbons, i.e ., octane, 1,7-octadiene, and 1,7-octadiyne as guests, has been investigated computationally employing molecular docking simulations. Density Functional Theory (DFT) investigations were also performed on these host-guest c...
The present study aimed to assess the structures and electronic properties, charge distribution, and thermodynamic feasibility of isolation of six organometallic compounds with general formula [Ru(η⁶-arene-R)(en)Cl]⁺, where R is one of the electron-donor/-acceptor groups: N(CH3)2, SCH3, CH3, H, OCF3, and CF3, comparing with the already synthesized...
In this article, we are reporting the results of the first detailed Density Functional Theory (DFT) study of the structure of the hyaluronic acid-curcumin (HA-CUR) compound. The molecular orbitals (MOs), frontier molecular orbitals-FMOs (i.e. energies of the FMOs and HOMO/LUMO gaps) and molecular electrostatic potential (MEP) of the compound have b...
Thiosemicarbazones (TSCs) are considered as one of the most significant classes of organic compounds in recent time due to their applications in pharmaceutical chemistry. Two TSCs, (E)-4-((2-(cyclohexyl-carbamothioyl)hydrazineylidene) methyl) benzoic acid (CHMB) and (E)-2-(4-ethoxy-2-hydroxy-benzylidene)-N-(3-methoxyphenyl)-hydrazine-1-carbothioami...
This paper presents the results of the Density Functional Theory (DFT) calculations and reactive molecular dynamics (RMD) simulations of the furazanotetrazinedioxide (FTDO) explosive, a novel highly energetic material. The details of the mechanism of the FTDO decomposition have been elucidated for the first time. The calculated activation energy wa...
The current work presents the simulation of the pyrolysis and combustion of alternative jet fuels by reactive force field molecular dynamics methods. A comparison has been done between saturated hydrocarbon farnesane and two unsaturated compounds, α-farnesene and β-farnesene, all of them obtained by the fermentation of sugars present in sugarcane j...
The important and perspective molecular building blocks composed of hexaphenylbenzenes (HPBs) or their oxidized derivatives, hexa-peri-hexabenzocoronenes (HBCs), and metalloporphyrins have recently received significant attention of the researchers. In this study, motivated by recent findings, we have addressed the modifications of structures and pr...
The 2-hydroxy-1-naphthaldehyde based Schiff base zwitterions: (E)-1-(((4-methoxyphenyl)-iminio)methyl)naphthalen-2-olate (3a) and (E)-1-(((2-methoxy-4-nitrophenyl)iminio)methyl)-naphthalen-2-olate (3b) have been accomplished from the condensation reaction of 2-hydroxy-1-naphthaldehyde and substituted aniline. The structures of these Schiff base zwi...
Various (metallo)porphyrins and related compounds have been intensively investigated by different research groups due to their extremely important role in living organisms along with their versatile applications in technology. The design of novel porphyrinoids by core-modification, or substitution of pyrrole nitrogens, with the elements of other gr...
Magnesium alloys are broadly used worldwide in various applications; however, the serious disadvantage of these alloys is they are subject to corrosion and thus damage in aggressive/corrosive environments. The coating containing gadolinium-based composite materials can increase the alloy protection by strong electron transfer between the host alloy...
Various computational approaches have received ever-growing role in the design of potential inhibitors of the topoisomerase 2 (TOP2A) for cancer treatment. TOP2A plays a key role in the deoxyribonucleic acid (DNA) replication before cell division and thus facilitates the growth of cells. This TOP2A function can be suppressed by targeting it with po...
Recently, syntheses and quantum chemical insights in the structures and properties of crystalline organic compounds have attracted significant attention of the scientific community. In the current work we report the synthesis of two arylsulfonylated 2-amino-6-methylpyrimidin derivatives, A and B. X-ray diffraction technique confirmed the structures...
Energetic materials have been used over time in civil and military applications. Concomitantly, studies were conducted focusing on the combustion mechanisms of these materials, including their kinetic and thermodynamic behavior during firing. The objective of this work was to systematically study the mechanisms of thermal decomposition of ammonium...
The first comparative DFT (B3LYP/6-31G*) study of the Zn-porphyrin and its two derivatives, ZnP(P) 4 and ZnP(As) 4 , is reported. For all three species studied, ZnP, ZnP(P) 4 and ZnP(As) 4 , the singlet was calculated to be the lowest-energy structure and singlet-triplet gap was found to decrease from ca. 41—42 kcal/mol for N to ca. 17—18 kcal/mol...
The current work reports the formation methodology of the co-crystal between 2-amino-6-methylpyridine and succinic acid, its single-crystal characterization, and the computational study. The single-crystal analysis showed that the co-crystal molecules are interlinked by N•••H‒O and O•••H‒O bonds to form R2² (8) loop and D2² (5) and D2² (8) finite p...
We describe herein a novel angular trinuclear Co(III)–Co(II)–Co(III) mixed-valence Schiff base complex of formula [{(μ-L)(μ-N3)CoIII(N3)}2CoII(H2O)2]⋅MeOH⋅1.5H2O (1), obtained by aerial oxidation of [CoIIL] (2) precursor, where H2L = N,N′-bis(5-bromosalicylidene)-1,3-diaminopropane. The crystal structure of complex 1 reveals that the two terminal c...
Magnesium alloys have been broadly used due to their lightweight and high ductility. However, they are subject to corrosion which deteriorates their properties. To develop novel corrosion inhibitor coating for Mg alloys, we performed functionalization of graphene oxide (GO) matrix with Tb(III) to improve the electrochemical behaviour and coating st...
Metalcyclopentadienyl complexes (MCp)+ (M = Fe, Ru, Os) bound to the large polyaromatic hydrogenated hydrocarbon (PAH) C96H24 used as a model for pristine graphene have been studied using a density functional theory (DFT) generalized gradient approximation (PBE functional) to reveal their structural features and dynamic behavior. The inter-ring hap...
Graphene quantum dots (GQDs) belong to the vast and versatile family of carbon nanomaterials. Their unique position amongst versatile carbon nanoparticles (NPs) originates from the properties of quantum confinement and edge effects. GQDs are similar to conventional semiconductor QDs due to their tunable band gaps and high photoluminescence activity...
This article covers the molecular structure optimization and spectroscopic studies, such as Raman, UV–Vis absorption and FTIR, carried out for novel, biodegradable and biocompatible chitosan-graphene oxide (CS-GO) polymer nanocomposites (PNCs), which were synthesized by using simple blending technique followed by ultrasonification treatment. In add...
We have reported the effective production of the pyrimethamine based novel co-crystal salt with 4-methylbenzoic acid in methanol, namely 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 4-methylbenzoate hydrate (1:1:1) (DEMH) compound. This co-crystal salt is stabilized by the presence of ionic interactions, via formation of the two-dimensiona...
In this chapter mono, di, tri and tetraaza substituted phenanthrene derivatives have been investigated computationally with B3LYP/6-31 + G(d,p) level of theory. Substitution of carbon atom of the main structure with nitrogen obviously disturbs the aromaticity, indeed it decreases it. Thus, the idea of regaining of the aromaticity back by using elec...
Phthalocyanines (Pcs) and their derivatives have attracted a lot of attention because of their both biological importance and technological applications. The properties of Pcs can be tuned by replacing the central atom, by modifying the periphery of phthalocyanine ring, and by changing the mesoatoms. One more promising pathway for modifying Pcs and...
We have done the first detailed comparative density functional theory (DFT) study of two novel model building blocks composed of HBC linked with regular porphyrin ZnP and with its completely P-core-modified counterpart ZnP(P)4. Our study showed that in these models the ZnP moiety remains essentially unchanged both structurally and electronically, w...
This study describes a single step, high yield and purity, ecofriendly and scalable procedure to prepare a selenium derivative (diethyl selenodiglycolate). Diethyl selenodiglycolate rapidly reduces hypochlorous acid (HOCl, second-order rate constant of 7 × 107 M−1 s−1) to generate its corresponding selenoxide. In activated HL-60 cells, diethyl sele...
Motivated by the outstanding properties and unique structure of graphene oxide (GO), the polymer nanocomposites of ethyl cellulose (EC) as a polymer matrix and the GO as a nano‐filler have been prepared with the different GO wt% concentrations using simple solution blending technique followed by the ultrasonication treatment and characterized by us...
In acidic medium, nickel alloys severely suffer from long term corrosion problems as a result of the breakdown of their passivating oxide. The present study considers polyaniline functionalized fish-scale graphitic carbon as an anticorrosion coating on the nickel alloy surface. The fish-scale porous carbon materials are characterized by XRD, ATR-FI...
Recently, carbon allotropes were shown to play a key role in energy harvesting and as hydrophobic coatings on metal alloys. We have designed octylamine-functionalized graphene oxide materials for energy harvesting and as an anti-corrosion coating for metal alloy protection in a 3.5% NaCl medium. The material has been characterized by different tech...
Metals capped with organochalcogenides have attracted considerable interest due to their practical applications, which include catalysis, sensing, and biosensing, due to their optical, magnetic, electrochemical, adhesive, lubrication, and antibacterial properties. There are numerous reports of metals capped with organothiol molecules; however, ther...
Nickel-based alloys are used for various applications such as in automobiles, superalloys and ship making. Their stability in acidic environments, however, is often not sufficient due to their native oxide films not withstanding harsh conditions. Carbon-based materials, in contrast, have shown high stability in acidic environments. In the present w...
Numerous metalloporphyrin stacks have been synthesized and studied. Electronic interactions between constituent metalloporphyrins are able to determine the structures and properties of porphyrin arrays. In 2016, Co(II)-, Cu(II)-, Pt(II)-, and Zn(II)porphyrins were shown to pack to form dimers as well as the trimers. Porphyrin rings were found to st...
Magnesium alloys are promising materials for the biomedical and automobile industries. The Mg alloy's light-weight property leads to numerous industrial applications. However, the magnesium alloy oxide layers are not stable in salt environments. Organic inhibitors and epoxy coatings fail as long term barriers in such media. Recently, carbon based f...
The present work is related to the synthesis, single crystal analysis, and computational investigation of pyrimethamine co-crystal salt with 4-hydroxybenzoic acid in methanol. The study shows that hydrogen bonding interactions are responsible for the stabilized 3-dimensional network. In the title compound, protonation of the pyrimethamine molecule...
Phthalocyanines (Pcs) and their derivatives have attracted a lot of attention because of their both biological importance and technological applications. The properties of Pcs can be tuned by replacing the central atom, by modifying the periphery of phthalocyanine ring, and by changing the meso -atoms. One more promising pathway for modifying Pcs a...
Size-tunability of the electronic and optical properties of semiconductor quantum dots and nanoclusters is due to the quantum size effect, which causes variations in the electronic excitations as the particle boundaries are changed. Recently, CdSe and CdTe quantum dots have been used in energy harvesting devices. Despite these promising practical a...
The synthetic approach of the anchoring of porphyrins to the surface of semiconductor nanoparticles (NPs) has been realized to form very promising organic/inorganic nanocomposites. They have been of considerable scientific and a wide practical interest including such areas as material science, biomedical applications,and dye-sensitized solar cells...
A thiourea derivative, N-[(phenylcarbonyl)carbamothioyl]benzamide, was synthesized and characterized by elemental analysis, thermal analysis, spectroscopic methods (Fourier transform infrared (FTIR), UV-Vis, Raman, matrix-assisted laser desorption-ionization time-of-flight mass spectrometry (MALDI-TOF), tandem mass spectrometry (MS/MS) and nuclear...
The synthetic approach of the anchoring of porphyrins to the surface of semiconductor nanoparticles (NPs) has been realized to form very promising organic/inorganic nanocomposites. They have been of considerable scientific and a wide practical interest including such areas as material science, biomedical applications, and dye-sensitized solar cells...
Quantum dot based solar cells have attracted considerable attentions owing to unique geometrical, electronic, and optical properties of quantum. Exciton-delocalizing ligands, such as phenyldithiocarbamate, are demonstrated to benefit the charge extraction in quantum dot-based solar cells. However, the sufficient details of the exciton delocalizatio...
We have performed the first systematic DFT study of the coordination of three biomedically significant ligands, acetylcysteine, dihydrolipoic acid, and dopamine, to a small quantum dot (QD), Zn6S6. An exhaustive search for the global-minima structures of the ligands and of the ligand-QD species identified several isomers of each compound close in e...
Numerous complexes between versatile derivatives of metalloporphyrins MP (with M being Mn, Co, Ni, Cu, Zn and Fe) and C60 have been synthesized and characterized recently. Favorable van der Waals attractions between the curved p-surface of the fullerene and the planar p-surface of MP assist in the supramolecular recognition, overcoming the necessit...
![Figure 4. Structures of the [ZnP(P) 4 ] 2 stacks, binding modes I (a),...](profile/Aleksey-Kuznetsov/publication/319385178/figure/fig2/AS:533443827245056@1504194327600/Structures-of-the-ZnPP-4-2-stacks-binding-modes-I-a-II-b-and-III-c_Q320.jpg)
New complexes with general formula [RuCl(CO)(dppb)(diimine)]PF6, [dppb = 1,4-bis(diphenylphosphino)butane; diimine = 2,2’-bipyridine (bipy) or 1,10-phenanthroline (phen)], were prepared. Thus, the complexes ct-[RuCl(CO)(dppb)(bipy)]PF6 (1), ct-[RuCl(CO)(dppb)(phen)]PF6 (2), tc-[RuCl(CO)(dppb)(bipy)]PF6 (3), tc-[RuCl(CO)(dppb)(phen)]PF6 (4), cc-[RuC...
In our studies aimed to produce new chemicals used in weed control, 2-methyl-1,5-diarylpentadienones were synthesized by the reaction of p-methoxybenzaldehyde, p-nitrobenzaldehyde and p-N,N-dimethylbenzaldehyde, respectively, with 2-butanone, resulting in four model compounds. The phytotoxicity of these compounds against wheat coleoptiles and Sesam...
Metalloporphyrins are well known to form large variety of covalently and non-covalently linked arrays and complexes with fullerenes and semiconductor nanoparticles (NPs), which have been extensively explored due to their potential in numerous applications such as photovoltaic dyes, near-infrared dyes, nonlinear optical materials, nanoelectronic dev...
A large variety of metalloporphyrin arrays, including stacks, have been synthesized and extensively explored for their numerous applications in molecular devices. Motivated by the phenomenon of formation of stacks by regular metalloporphyrins, we performed the computational check of the stack formation between the MP(P)4 species without any linkers...
We performed comparative DFT study, including Natural Bond Orbitals (NBO) analysis, of the binding
energies between all the first-row transition metals Mn+ (M = Sc-Zn) and two ligands of the similar type:
porphine, P2-, and its completely P-substituted counterpart, P(P)42-. The main findings are as follows: (i)
Complete substitution of all the pyrr...
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and...
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and...
![Figure 2. The molecular structures of (a) [Ru(Spym)(bipy)(dppe)]PF 6 ;...](profile/Aleksey-Kuznetsov/publication/281112968/figure/fig1/AS:284573561835521@1444859032267/The-molecular-structures-of-a-RuSpymbipydppePF-6-b-RuSpymbipydpppPF_Q320.jpg)
The [Ru(Spym)(bipy)(P-P)]PF6, [Spym = pyrimidine-2-thiolate anion; P-P = 1,2-
bis(diphenylphosphino)ethane (1), 1,3-bis(diphenylphosphino)propane (2) and 1,1’-
bis(diphenylphosphino)ferrocene (3)] complexes were synthesized and characterized by
spectroscopic, electrochemical and elemental analysis, and by X-ray crystallography. The minimal
inhibito...
We performed comparative DFT study of the binding energies between the first-row transition metals M (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) and two ligands of the similar type: porphine, P, and its completely P-substituted counterpart, P(P)42-, using several density functionals and the split-valence polarized 6-31G* basis set. We studied b...
We performed first systematic DFT study of the structures and electronic features (frontier orbitals energies, HOMO/LUMO and optical gaps, IPs and EAs) of the MP(P)4 compounds, with increasing number of d-electrons: 3d14s2 (Sc) → 3d24s2 (Ti) → 3d64s2 (Fe) → 3d84s2 (Ni) → 3d104s1 (Cu) → 3d104s2 (Zn). We performed systematic comparison with the tetra...
The size, shape, and binding ability of porphyrin macrocycles can be broadly tuned by replacing one or more pyrrole nitrogens with other elements.1 This is a highly promising approach for tuning the optical, electrochemical, and coordinating properties as well as reactivity of porphyrin species. To date, numerous efforts have been devoted to the ch...
We performed comparative DFT (B3LYP/Lanl2dz) studies of the structural and electronic properties of bare and NH3-, SCH3-, and OPH3-capped Cd33Se33 and Cd33Te33 quantum dots (QDs). The capping groups were chosen as simple models for capping ligands used broadly in experiments. We explored the effects of the capping ligands, coordinated to the QDs vi...
Questions
Questions (10)
Dear All,
I'd like to ask for help/advise on the following issue:
what basis set(s) and DFT functional(s) would be the best choice for calculations of Eu-containing compounds? I am using Gaussian software to study complexes of Eu with carbon nanotubes.
Thank you in advance for your help!
Dear All,
my question is as follows: I downloaded Molden 5.8.2 version for Windows to my Acer laptop which has Windows 11 and is 64 bit machine. After unzipping the Molden file exactly Molden for 64-bit version installed, judging by the name of the directory, but the software does not run when I try to start it clicking gmolden or gmolden.2GB icons of the executables in the bin directory. Only a program window appears for less than a second and then all crushes. Did anybody of you encounter with such issue and if yes, how did you overcome it?
Big thanks in advance!
Hi All,
I encountered the following problem when trying to perform NBO calculation with Gaussian 16 software for the cluster Ce3O7AgCu in the gas phase: the calculation was terminated with the error message
" Analyzing the SCF density
Job title: Ce3O6 cluster + Ag-O + Cu, 0 1, isomer 3
Storage needed: 1065589 in NPA, 1418178 in NBO ( 167771272 available)
Inconsistency: RyDiag gets NKeep<NRydC.
Error termination via Lnk1e in /home/lmod/software/Binaries/g16/B.01/l607.exe "
Here is the command line used:
#B3LYP/SDD scf=xqc guess=read geom=check pop=nbo
The cluster has singlet ground state.
Did anybody encounter with such a problem as well? I'll be thankful for any suggestions how to resolve this issue.
Dear All,
I have been trying to perform TDDFT calculation for the Ga-phthalocyanine complex, and this calculation has been terminated with the following error message:
Largest valence mixing into a core orbital is 5.94D-01
Largest core mixing into a valence orbital is 3.87D-01
Excessive mixing of frozen core and valence orbitals.
Error termination via Lnk1e in /opt/g16/l801.exe at Sat Jul 24 14:46:19 2021.
Below there are data of my calculations:
the system: C68H48ClGaN8O4
basis set: 6-31G*
method: B3LYP or wB97XD
implicit solvent: THF
# of basis functions: 1345
symmetry: C1
charge and spin: 0 1
software: Gaussian 16, revision B.01
What could be the reason for this failure? Unfortunately, I could not find the answer by googling for it.
Thank you very much in advance!
Best regards,
Aleksey.
Dear All,
can anybody please advise me how to use correctly the GD2 empirical dispersion correction for the B3LYP and CAM-B3LYP functionals? I added the keyword EmpiricalDispersion=GD2 to the command line, e.g.:
#B3LYP/6-31G* scf=xqc guess=read EmpiricalDispersion=GD2 opt=(readfc,maxcycle=400,cartesian)
and received the "Syntax error" message. Thus, I am feeling confused, what might be wrong here. I am using the Gaussian 09 version B.01 .
Thanks a lot for your help!
Aleksey
