Mohammad Solimannejad

Arak University · Department of Chemistry

The adsorption and storage properties of the chalcogenide H 2 S gas by pentagonal B 2 C nanosheet (penta‐B 2 C) have been explored utilizing periodic density functional theory. The present results disclose that pristine penta‐B 2 C nanosheet can take up eight H 2 S molecules with an H 2 S capture capacity of 50.28 wt%. Average adsorption energy val...

We considered the COF-1 covalent organic framework in the present study to develop materials with significant cell voltage in LIBs technology. Our analyses and evaluations based on the density functional study showed that the Li+ cation had a more stable interaction with the considered COF-1 than the neutral Li metal. Due to the adsorption of Li an...

The objectives of this DFT study are to consider the adsorption properties of the 4-[2-[4-(dimethylamino) phenyl] diazenyl]-benzoic acid (p-methyl red) dye molecule on the pristine B3O3 semiconducting layer for potential application in dye-sensitized solar cells. Adsorption of dye molecules on different positions of the B3O3 nanosheet leads to the...

Based on density functional theory at GGA/PBE/DNP computational level, this study proposed a covalent organic framework called B6N6 for using a cathinone drugs (CA) detection sensor. The most stable S1 complex with an adsorption energy of -0.5 eV with percentage changes of work function and band gap -11.09 and -57.39%, respectively, was introduced...

In the present research, the adsorption and release of aloe-emodin anticancer drug on the B24N24 nanocage has been reported in the gas phase and water media at generalized gradient approximation with Perdew, Burke, and Ernzerhof functional using double numerical basis sets and polarization function. The interaction between B24N24 nanocage and aloe-...

Periodic density functional theory calculations were employed to scrutinize the desired covalent triazine framework interaction with NO, NO2, and HO2 radicals. The band gap in the most stable complexes decreases remarkably following NO > HO2 > NO2. These significant changes in the band gap of the desired covalent triazine framework led to a conside...

This work aims to introduce the superior nanocarrier for thioguanine (TG) anti-cancer drug delivery, drug release, and cancer therapy through computational chemistry. First, the properties of TG drug adsorption on covalent triazine-based frameworks (CTF) have been examined with periodic density-functional theory. A range of -0.169 to -0.921 eV is o...

The search for a potential system with desirable electronic properties for sensing and delivering lomustine anticancer drugs led us to the porous B6N6 covalent organic framework (COF). The capability of B6N6 for the recognition and delivery of lomustine investigated using density functional theory calculations at GGA/PBE/DNP computational level. Th...

In the present research, the adsorption and release of chlormethine (CM) drug on the B24O24 nanocage have been reported in the water media and gas phase at GGA/PBE/DNP computational level. The interaction between B24O24 nanocage and CM drug shows that adsorptions of the chlormethine on B24O24 nanocage for the most stable complexes are - 1.47 to - 1...

In this study, the sensing properties of the B24O24 nanocage toward the urea/creatinine molecules are presented via density functional theory (DFT) at GGA/PBE/DNP computational level. The complexes formed between urea molecules with B24O24 nanocage showed the average adsorption energy of − 1.64/ − 1.14 and − 1.55/ − 1.10 eV for 1:1 and 4:1 complexe...

The present research provides a theoretical investigation on applying pristine B3O3 nanosheet for sensory properties toward the ethyl butyrate biomarker to identify COVID-19 via exhaling breathing of lung-related diseases. This research shows that this nanostructure is an excellent substrate for the sense of ethyl butyrate biomarker, with energy ad...

This paper explores the merits of a recently proposed 2D material, the B4C3 monolayer, for hydrogen storage by adsorption. The monolayer is decorated by Li to enhance adsorption. Density Functional Theory (DFT) is used to find the adsorption energy and electronic structure, while molecular dynamics runs to ensure the thermodynamic stability of the...

UMP2 calculations with aug-cc-pVTZ basis set used to analyse intermolecular interactions in X3C···PH2Y···ClY (X = H, CH3; Y = CN, NC) complexes constructed via halogen bond and single-electron pnicogen bond in two discovered minima in the potential energy surface. The first minima presents short P−C distances and, in all cases, high interaction ene...

The assessment of drug delivery performance of fabricated pristine XC3 monolayers (X = B, N) for the hydroxyurea anticancer drug was performed using periodic DFT calculations. The most stable direction for the adsorption of hydroxyurea drug over the XC3 monolayers was considered and adsorption energies were computed. The adsorption of hydroxyurea o...

The remarkable properties of pristine B3O3 nanosheet as a nanocarrier for adsorption and desorption of TEPA anticancer drug for designing potential drug delivery platform were investigated using periodic DFT calculations. We studied the adsorption energy of all stable complexes formed between the drug molecule and B3O3 in gas and aqueous phases alo...

The adsorption of chloroquine (CQ) and hydroxychloroquine (HCQ) on BC3nanosheets was evaluated and compared in gas and water media. The most desired complexes were obtained when the drug is parallel to the BC3surface, with an adsorption energy of −1.69 and −1.77 eV for CQ/bare and CQ/hydrogenated BC3complexes, respectively. The corresponding adsorp...

In the current investigation, the CO2 capture capacity of the fabricated B3O3 monolayer was assessed through a periodic DFT study. The present study results show that pristine B3O3 nanosheets can take up five CO2 with a CO2 capture capacity of 57.76 wt%. The average adsorption energy of adsorbed CO2 on the studied adsorbent fall in the range from -...

This work reports hydrogen uptake capacity and equilibrium isotope effect (EIE) for the Be, Li, and Ti-doped closoborate (B6H6) complexes using first-principles calculations at MP2/6-311++G** level. The EIE was obtained using vibrational frequencies of H2 and D2-adsorbed B6H6M (M = Be, Li, and Ti) complexes at MP2/6-311++G** level. Two, three, and...

In this study, the performance of a two-dimensional Al2C monolayer as an adsorptive medium and material sensor for four harmful pnictogen hydride gas molecules viz. NH3, PH3, AsH3, and SbH3 were researched by utilizing first-principles computations. The adsorption energy of the considered pnictogen hydrides is in the range of -0.43 to -1.19 eV. Ads...

In the present research, the interaction of 3,4-methylenedioxy-N methylamphetamine (MDMA) drug with the pristine, Si, and Al-doped B12N12 nanocage, is investigated systematically using the density functional theory (DFT) method at B97D/6-31G(d) computational level. The obtained results show that MDMA drugs can be detected after interaction with pri...

In this research, the significant sensor properties of BC3 nanotubes (BC3NTs) for the detection of poisonous cyanogen gas are presented through periodic density functional theory (DFT) calculations. The most stable complex formed between cyanogen and the BC3NTs exhibited a calculated adsorption energy of −0.763 eV with a recovery time of 0.68 secon...

In the current investigation, the hydrogen-storage capability of Li-decorated B2N2 nanosheets is evaluated via periodic first-principles studies. The results of the present study show that the double-sided B2N2 nanosheet decorated with Li atom can be a suitable substrate and can take up 8H2 with a hydrogen gravimetric density of 12.4 wt%. The hydro...

The expected usage of pristine B4CN3 nanosheets for practical hydrogen storage purposes is analyzed by using periodic DFT computations. The results of the present study indicated that the desired nanosheet of B4CN3 will show up a promising material that can take up to 6H2 molecules with a massive hydrogen storage capacity of 11.0 wt% and adsorption...

This work reports hydrogen storage properties of pristine B3CN4 monolayer using first-principles calculations. We predict that the pristine B3CN4 monolayer can be a promising candidate for H2 storage purposes which can adsorb up to six H2 molecules with a hydrogen storage capacity of 10.7 wt%. The hydrogen adsorption energies fall within a range of...

The expected usage of BC2N graphene-like monolayer as a drug delivery system for the β-lapachone anticancer drug is analyzed by using periodic DFT computations. The best possible direction for the interaction of β-lapachone with BC2N nanosheet is resolved and adsorption energies are determined. In the most stable complexes, the drug interacts with...

Hydrogen adsorption properties of the CN3Be3+ cluster have been studied using density functional theory and MP2 method with a 6-31++G** basis set. Five hydrogen molecules get adsorbed on the CN3Be3+ cluster with a hydrogen storage capacity of 10.98 wt%. Adsorption of three H2 molecules on one of the three Be atoms in a cluster is reported for the f...

In this research, decorating BC 6N nanosheet with lithium atom was used as an effective way to increase the hydrogen storage efficiency of the pristine BC 6N monolayer. Each Li atom decorated on BC 6N can hold up to four H 2 molecules, as a result, 2Li/BC 6N medium can hold up to eight H 2 molecules with average adsorption energy of 0.231 eV/H 2...

The potential application of the Li-decorated Al2C template for hydrogen storage is researched by using periodic DFT computations. Based on the obtained results, pristine Al2C monolayer gets adsorb up to four H2 molecules that give hydrogen uptake capacities of 5.7 wt% with an average binding energy of 0.14 eV/H2. It is predicted that the decoratio...

In Fig. 2, eV is corrected to kcal/mol. The updated figure is shown below.

Adsorption and detection performance of two-dimensional Al2C monolayer for four toxic volatile organic compounds (VOCs) viz. acetaldehyde, ethylene oxide, vinyl chloride, and benzene are investigated using first-principles calculations based on the periodic density functional theory. The band gap of Al2C nanosheet is changed substantially from 0.9...

The potential application of BC3 graphene-like monolayer as a drug delivery system for nitrosourea anticancer drug is investigated by using periodic DFT calculations. The proper orientation for the interaction of nitrosourea with BC3 nanosheet is determined and adsorption energies are calculated. In the most stable complexes, an oxygen atom of nitr...

In this research, borazine-doped nanographene (BNG) decorated with halides as the anode material for Li-ion batteries (LIBs) has been investigated by means of first-principles calculations. The calculated adsorption energies of Li+/BNG and Li/BNG complexes are − 47.9 kcal/mol and − 25.2 kcal/mol, respectively, that gives electrochemical cell voltag...

The potential application of pristine Be2N6 monolayer and Li-decorated Be2N6 monolayer for hydrogen storage is researched by using periodic DFT calculations. Based on the obtained results, the Be2N6 monolayer gets adsorb up to seven H2 molecules with an average binding energy of 0.099 eV/H2 which is close to the threshold energy of 0.1eV required f...

In this study, the nondissociative hydrazine (N2H4) adsorption on the surface of Si12C12 nanoclusters have been investigated using density functional theory at wB97XD/6-31G(d) computational level. It is shown that Si12C12 nanocage can hold up to five N2H4 molecules with the maximum average adsorption energy per hydrazine molecule of −46.11 kcal/mol...

In this work, dissociative adsorption of methanimine (CH2NH) on the surface of B12N12 and Al12N12 nanoclusters is studied at wB97XD/6-31G(d) computational level. The results indicate that CH2NH molecule is adsorbed on the surface of studied nanocages with remarkable adsorption energies and noticeable charge transfer. The main reaction channel gener...

In the present study, electronic properties of B12N12 nanocage functionalized with Schiff bases are studied by means of density functional theory (DFT) calculations at wB97XD/6-31+G(d,p) computational level. Adsorption of Schiff bases on the surface of B12N12 nanocage leads to one local minimum with the adsorption energy in the range of − 63.61 and...

In the present study, surface modification of a BC 3 nanotube (BC 3 NT) due to functionalization with substituted pyridine is studied using density functional theory (DFT) at B3LYP/6-31 G(d) computational level. The value of adsorption energy for the most stable structure is obtained -1.18 eV, indicating chemisorption process. Functionalization of...

Using DFT methods, the electronic properties and the first hyperpolarizabilities of porphyrin‐like porous C24N24 fullerene decorated with (Li3O)n = (1–5) have been systematically investigated. It is found that Li3O molecules can effectively be adsorbed over N4 cavities of C24N24 with high interaction energies. This interaction is found to narrow th...

In this work, an attempt has been made to study sensing performance of bowl-like B30 nanostructure toward toxic cyanogen gas using density functional theory (DFT) at B97D/6−31+G (d) computational level. The results reveal that B30 nanostructure is a proper sensor for the sense of toxic cyanogen gas. The most favorite adsorption site of B30 is the e...

The adsorption of rare gases (Rg) on the external surface of pristine and Sc-doped C20 (ScC19) nanocage is investigated using density functional theory (DFT). Also, time-dependent density functional theory (TD-DFT) and natural bond orbital (NBO) calculations are performed at the CAMB3LYP/ 6-31G (d) level. TheNBOanalyses indicate that the adsorption...

In the present work, the cooperativity effect on the NLO response of clusters aggregated with bifurcated metal bonds is reported by DFT calculations at the CAM-B3LYP/6-311++G(d,p) level. Linear clusters of (LiN(CHO)2)1-5 and (NaN(CHO)2)1-5 which are connected with bifurcated metal bonds have been selected as model systems. Stabilization energies, p...

In this work, adsorption of amantadine drug on the bowl-like B30 nanocluster has been reported at WB97XD/6-31G(d,p) computational level in gas phase and water media. The results show that B30 nanostructure is a possible carrier for delivery of amantadine drug. Five stable configurations are obtained for the interaction of amantadine with the B30 na...

In the present study, the adsorption and decomposition of diazomethane (DAZM) on the surface of (6,0) zigzag silicon carbide nanotube (SiCNT) are investigated using density functional theory calculations. The geometry structures of the three stable configurations, adsorption energies and electronic properties of DAZM adsorption on the surface of Si...

The effect of the hydrogen fluoride chain ((HF)n) on the aromaticity and π character of C–C bonds of C6H6 in the C6H6···(HF)n (n = 1–4) complexes were investigated using density functional theory employing RM05 functional. It was found that the binding energy between C6H6 and different (HF)n chains showed a maximum at n = 3 (C6H6···(HF)3). Also, th...

A new colorimetric chemosensor L, containing electron-donating moieties attached to the thiazole-based Schiff base was synthesized. The optical and colorimetric sensing properties of L for anions and cations were investigated using naked eye, UV–Vis and computational studies. The receptor L displays visual changes towards anions like F⁻, H2PO4⁻ and...

In this research, the interaction of pyrimidine molecule with pristine B12N12 nanocluster is studied in different phases to understand the effect of environment on the electronic properties of the designated adsorption complexes. To this end, the pyrimidine adsorption over B12N12 in the gas phase and water medium is investigated using density funct...

we theoretically used BNNTs to sense and adsorb of HO2 radical.

Two azo group-containing Schiff base ligands, namely 4-(2,4-dichlorophenyl)diazenyl)-2-(3-hydroxypropylimino)methyl)phenol (L¹) and 2-((3-hydroxypropylimino)methyl)-4-(thiazol-2 yldiazenyl)phenol (L²) were prepared. The synthesis and characterization of Co(II), Ni(II), Cu(II), and Zn(II) complexes of the ligands (L¹) and (L²) have been described. E...

This work evaluated the reliability of the one-dimensional potential energy surface for calculating the spectroscopic properties (rovibrational constants and rotational line energies) of hydrogen bonds in linear bonded complexes by comparing theoretical results with the corresponding experimental results. For this purpose, two hydrogen bonded compl...

Electronic structure and nonlinear optical (NLO) response of Si12C12 nanocage decorated with alkali metals (M = Li, Na and K) are investigated by means of density functional theory (DFT) and second order Møller–Plesset (MP2) calculations with 6 − 31 + G(d) basis set. The results of present study indicate that interaction of alkali metals with Si12C...

In this work, the adsorption of cyanogen (NCCN) molecule on the external surface of pristine and Cu-decorated Si12C12 (Cu@Si12C12) nanocage has been reported using density functional theory (DFT) calculations at the WB97XD/6-31 + G(d) level. The weak physisorption can be seen for the adsorption of the NCCN molecule onto the pristine nanocage. Thus,...

In this study, an attempt has been made to investigate alteration in electro-optical properties of bowl-shape B36 nanosheet due to interaction with one and two Li atoms. Our results reveal that the highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gap of B36 nanosheet is decreased because of a high energy level whic...

In the present study, H-Mg-H···X···Y (X = Li⁺, Na⁺ and Y = C2H2, C2H4, C6H6) triads have been investigated at MP2/6-311++G(2d,2p) computational level to characterise cooperative effects between hydride bonding and cation–π interactions. Molecular geometries, binding energies, cooperative energies and many-body interaction energies were evaluated. T...

The aim of this study is to investigate the geometries, interaction energies and bonding properties of the symmetrical bifurcated halogen bond interactions (BXBs) by means of ab initio calculations. For this purpose, the NCX (X = Cl, Br) molecule is paired with a series of N-formyl formamide (NFF) derivatives (NFF-Z, Z = H, CN, CCH, OH, CH3 and Li)...

In this present study, the adsorption behavior of HO2 radical on the exterior surface of (5, 0) zigzag boron nitride nanotube (BNNT) has been investigated. The electronic structures and geometries of studied complexes were calculated at B3LYP-D3/6-31++G (d, p) computational level. The value of adsorption energy for the most stable configuration (A)...

The interaction of a nitrosyl hydride (HNO) molecule with B12N12 nanocage was explored by means of density functional calculations. It was found that HNO prefers to be adsorbed on a boron atom of the cage with adsorption energy of -0.65 eV. This adsorption process significantly shifts the HOMO-LUMO gap (Eg) of the cage to lower energies, thereby re...

DFT calculations were used to investigate adsorption of F-, Cl-, Li+ and Na+ ions on the exterior surface of Mg12O12 nanocage in the gas phase and water media. The most favorite position for adsorption of the studied anions and cations are atop of Mg and O atoms of Mg12O12, respectively. The strongest interaction is obtained when fluoride is locate...

A novel type of σ-hole interaction is characterized between some noble gas containing molecules (KrOF2, KrO3, XeOF2 and XeO3) and methyl (CH3) or ethyl (C2H5) radical by means of ab initio calculations. This interaction is named as single-electron aerogen bond (SEAB), in view of the concepts of aerogen bond and single-electron bond interactions. Th...

The interaction of cyanogen molecule with Al12N12 nanocage has been studied using density functional theory (DFT) at CAM-B3LYP/6-31+G(d) level. Geometric, electronic structure and natural bond orbitals (NBO) analysis display that adsorption of cyanogen onto exterior surface of Al12N12 is physisorption with adsorption energy (Eads) equal to -55.36 k...

In the present study, the cooperative and diminutive interplay between halogen, hydride, and cation-σ interactions are studied in HMgH···Li+(Na+)···NCCl, Li+(Na+)···HMgH···ClCN and HMgH···ClCN···Li+(Na+) complexes by means of ab initio calculations. To better understand the cooperative or diminutive effects in the ternary systems, the corresponding...

DFT calculation at B3LYP-D3/aug-cc-pVDZ computational level was applied to analyze intermolecular interactions in R2Se⋯C6H6⋯M⁺ (M⁺ = Li⁺, Na⁺ and R = H, CH3) triads and their two considered conformers, which are connected via Se⋯π and cation⋯π interactions. The corresponding dyads were also studied to get better insight into the features of these s...

The structural ,electronic, and nonlinear optical (NLO) properties of pristine dodecadehydrotribenzo[18]annulene ([18]DBA) functionalizing with the alkali metal atom (Li and Na), NH2 and NO2 functional groups and its location are inspected through density functional theory (DFT) calculations. The NBO analysis indicates that functionalizing [18]DBA...

Density functional calculations at the B3LYP/6-311++G(d,p) level are performed to analyze intermolecular interactions in complexes connected via bifurcated lithium bonds. Linear (LiN(CHO)2)2-7 clusters are chosen as a model system in the present study. Stabilization energies for these clusters are in the range of -42.59 to -334.05 kcal mol-1. Coope...

Adsorption of cyanogen molecule on the surface of pristine and Sc-doped B 12 N 12 nanocage is scrutinized using at DFT calculations to investigating its potential as chemical nanosensors. The results show that cyanogen is weakly adsorbed on the pristine B 12 N 12 and consequently its electrical properties are changed insignificantly. In order to im...

Two new ab initio IPESs were calculated at the RCCSD(T) level of theory employing aug-cc-pVXZ-33211(X=T and Q) basis set for Ar – HCl complex. Supermolecular approach was used to calculate the interaction energies considering counterpoise correction for the basis sets superposition error (BSSE). The calculated interaction energies were analytically...

In the present study, microsolvation and interaction of the CH(Formula presented.) cation with He(Formula presented.) clusters are investigated by means of ab initio calculations at MP2/aug-cc-pVTZ and QCISD/aug-cc-pVTZ levels. Stabilization energies of the studied complexes including basis set superposition error (BSSE) and zero point energy (ZPE)...

In this study, the interaction between NO2⁺ cation and Hen (n = 1-7) clusters is investigated by means of ab initio calculations at MP2/aug-cc-pVTZ and QCISD/aug-cc-pVTZ computational levels. The first and second solvation shells were obtained while N atom of NO2⁺ interacts with five and two He atoms, respectively. Stabilization energies of the stu...

A comprehensive study on the structural, electronic and nonlinear optical (NLO) properties of alumina nanostructures (Al2O3)n with n = 2-5 belonging to the groups III and VI dopants carried out by density functional theory. The NBO charges exhibit dopant atoms caused to the increasing charge transfer and introduces acceptor-donor model for NLO resp...

The tunability of Y···N chalcogen bond via formation of a cation-π interaction in ternary complexes M+–PhYH–NH3, M+–PhYH–NCH, and M+–PhCCCN–YHF (M = Li, Na; Y = Se, Te) is investigated at MP2/aug-cc-pVDZ computational level. Our results indicate that the strength of Y···N and cation-π interactions in the ternary complexes depends on the role of the...

Adsorption of O3 molecule on the surface of zigzag [5,0] single-walled AlNNT is investigated using DFT calculation for investigating their potential use as nanosensors. The O3 is favorably chemisorbed on the AlNNT, with adsorption energy in the range −0.60 to −1.88 eV at B3LYP/6-31G* level. The adsorption of O3 molecule onto the AlNNT would influen...

This paper reports results of cooperativity in lithium bonding on the strength of halogen bonding and tetrel bonding in complexes pairing CF3Cl and SiF3Cl with (LiCN)n complexes, where n varies from 1 to 5. Molecular geometries and stabilization energies of title complexes are calculated at the MP2 level with 6-311++G(d,p) basis set. Cooperative ef...

The multicomponent synthesis of 4H-benzo[b]pyran, pyranopyrimidinone and polyhydroquinoline derivatives has been achieved using catalytic amounts of calcium hydrogen phosphate in aqueous medium as a green, inexpensive and environmentally benign media. The process is operationally simple and has good to excellent yields. Moreover, computational para...

In the present investigation, we performed a thorough study of potential energy curves, rovibrational spectra, and spectroscopic constants for complexes pairing via dihydrogen bonds. In particular, we dealt with LiH⋅⋅⋅HX (X = F, CN, CCH, CCF, CCCl) complexes by employing accurate electronic energy calculations at the MP2/aug-cc-pVDZ level of theory...

In this work, ab initio calculations are performed to characterize cooperative effects between tetrel bond interactions in linear (CH3CN)2-7 and (CH3NC)2-7 clusters. It is found that increasing the size of the clusters brings about an important reduction in the tetrel bond distances, with the effect being most significant in the central units. To s...

The intermolecular potential energy surface of Ne···NCCN van der Waals complex was evaluated in the framework of the counterpoise-corrected supermolecular approach using CCSD(T) level and aug-cc-pVDZ basis set extended with a set of midbond (3s3p2d1f1g) functions. The effect of the place of midbond function on the accuracy of the calculated potenti...

In this work, the interplay between anion-π and pnicogen bond interactions is investigated by ab initio calculations. Cooperative effects are observed in the studied complexes in which anion-π and pnicogen bond interactions coexist. These effects are analyzed in detail in terms of the energetic, geometric, charge-transfer and electron density prope...

Quantum chemical calculations are performed to analyze effect of cooperativity in lithium bonding on the strength of hydrogen bonding. Molecular geometries and interaction energies of the complexes are investigated using the MP2 method employing 6-311 ++G** basis set. Our results reveal that strength of hydrogen bonding is enhanced due to cooperati...

The cooperative effects between pnicogen bond interactions in open-chain clusters of (PH2F)(n) and (PH2Cl)(n) are studied by ab initio calculations, where n = 2-7. These effects are analyzed in terms of geometric and energetic properties of the clusters. The intermolecular distances observed in the PH2F clusters exhibit quite larger bond contractio...

The intermolecular potential energy surface of complex pairing argon with cyanogen molecule (NCCN) was calculated using the coupled cluster with single and double and perturbative triple excitations (CCSD(T)) with aug-cc-pvdz basis set extended with a set of mid-bond (3s3p2d1f1g) functions. The interaction energies were calculated by the supermolec...

In this study, the role of interaction of π-electrons on the strength of simultaneous σ-hole interactions (pnicogen, chalcogen and halogen bonds) is investigated using the quantum chemical calculations. X-ben||TAZ···Y1,Y2,Y3 complexes (X = CN, F, Cl, Br, CH3, OH and NH2, TAZ= s-triazine and Y1,Y2 and Y3 denote PH2F, HSF and ClF molecules) is introd...

MP2 calculations with cc-pVTZ basis set were used to analyze intermolecular interactions in F3CX···YLi···NCCN and F3CX···NCCN···LiY triads (X = Cl, Br; Y = CN, NC) which are connected via halogen and lithium bonds. Those complexes with the role of LiY as halogen acceptor and lithium donor show cooperativity with energy values ranging between -1.97...

MP2 calculations with cc-pVTZ basis set were used to analyze intermolecular interactions in F 3 CX···YLi···NCCN and F 3 CX···NCCN···LiY triads (X = Cl, Br; Y = CN, NC) which are connected via halogen and lithium bonds. Those complexes with the role of LiY as halogen acceptor and lithium donor show cooperativity with energy values ranging between -1...

The cooperativity between pnicogen bond and dihydrogen bond interactions in HMH center dot center dot center dot HCN center dot center dot center dot PH2X (M = Be, Mg, Zn; X = H, F, Cl) complexes is studied by ab initio calculations. To understand the properties of the systems better, the corresponding dyads are also investigated. The cooperative e...

Two complexes of gallium(III) with adduct ion pair compounds containing pyridine-2,6-dicarboxylic acid and two different Lewis bases are synthesized. The chemical formulae are (dmpH)[Ga(pydc)(2)]center dot 2H(2)O, (1) and (bpyH(2))(1/2)(pydcH(2))(1/2)[Ga(pydc)(2)]center dot 4H(2)O, (2) where pydc, dmp, and bpy are pyridine-2,6-dicarboxylate, 2,9-di...

Substituent effects on cooperativity between lithium bond interactions in NCLi···NCLi···NCX and CNLi···CNLi···CNX complexes are reported, where X = H, F, Cl, Br, CN, NC, OH, NH2, and CH3. Molecular geometries and interaction energies of dyads and triads are investigated with the MP2 and single, double, and perturbative triple excitation coupled-clu...

Ab initio calculations are performed to analyse the cooperative effects between π-hole and single-electron σ-hole interactions in O2S···NCX···CH3 and O2Se···NCX···CH3 complexes, where X = F, Cl, Br and I. These effects are investigated in terms of geometric and energetic features of the complexes, which are computed by UMP2/aug-cc-pVTZ(-PP) method....