Christopher Jeyakumar Thayalaraj

The American College, Madurai · Department of Chemistry

This study investigates the structural and electronic properties of hexacarbonyl [M(CO)₆] (M = Cr, Mo, W) and haloborylene-substituted complexes [M(CO)₅BX] (X = F, Cl, Br) using the density functional theory (DFT) computation at the B3LYP-D3(BJ)/def2-SVP method. The M-C bond lengths are found to follow the order: W–C (2.090 Å in W(CO)₅BBr) > Mo-C (...

DFT was used to analyze the molecular and electronic structures of the mono, di‐ and tri‐substituted isomers of [Mo(CO)6‐n(SiX)n] (where, X=O, S, Se, Te) and they were compared to the Mo(CO)6 complex. The total energy of all the complexes indicates that the trans isomer is slightly more stable than the cis isomer, but the stability of the fac and m...

The potential of Pt-decorated graphene and Pt-decorated graphene doped with N and S as efficient absorbent and gas sensors for chlorofluorocarbons (CFCs) is examined here using density functional theory (DFT) calculations. Pt-decorated graphene is an incredible material with many applications being investigated because of its amazing properties....

Quantum mechanical DFT calculations were performed on the Fe(CO)5 and for the axial and equatorial isomers of [Fe(CO)4(SnX)] (X = O, S, Se, Te) complexes. The equatorial isomer of [Fe(CO)4(SnX)] complexes is more stable than the axial isomer using energetic values. These complexes' bonding nature is analysed by NPA and EDA results. The bond index o...

The axial, as well as the equatorial forms of [Fe(CO)4(GeX); where X represents chalcogens], were examined using DFT quantum simulations with the B3LYP level of theory. According to the study of total energy, equatorial variants are usually more stable when compared with the axially substituted ones. The bonding characteristics of these complexes w...

In the present work, formic acid was used as a low-cost and eco-friendly catalyst to synthesize 2-(2-hydroxyphenyl)benzothiazole (HB) through a cycloaddition process in a solvent-free reaction medium. Imine molecule was synthesized with the help of acetic acid (B). The ring closure and formation of the thiazole moiety give acetic acid distinctivene...

Context: This research focused on the theoretical investigation of transition metal carbonyls [M(CO)4] coordinated with terminal germanium chalcogenides complexes [M(CO)3GeX], where M represents Ni, Pd, and Pt and X represents O, S, Se, and Te labeled 1-15. While the notable complexes M(CO)4 (where M = Ni, Pd, Pt) numbered 1, 6, and 11 are of sign...

Electronic structure analysis of the alkaloid from scorpion venom (ASV) was studied at the B3LYP/6-311++G (d, p) level of theory. Vibrational analysis, molecular orbital analysis and the MEP and contour plot analysis show the reactivity and molecular stability of the compound. The measured frontier molecular orbital energy distance (ELUMO-EHOMO) is...

DFT calculations using the B3LYP level of the theory have been done for transition metal carbonyls [M(CO)4] with terminal Silicon Chalcogenides (SiX) complexes [M(CO)3SiX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te). The theoretical investigation regarding the bonding nature of these transition metal carbonyls with terminal SiX complexes has been ob...

A new Schiff base ligand 3-bis((E)-2 hydroxy-3-methoxybenzylidene)amino) malononitrile was synthesized by combining O-vanillin and 2, 3-diaminomaleonitrile. This ligand was subsequently complexed with Copper (II), Nickel (II) and Vanadyl (IV) metal ions. Using FT-IR, NMR and MS spectroscopic techniques, the synthesized malononitrile ligand and the...

DFT quantum calculations using B3LYP level of theory have been done for Fe(CO)5 and for the axial and equatorial isomers of [Fe(CO)4(SiX)] (X = O, S, Se, Te). The total energy analysis shows the equatorial isomer to be more stable than the axial isomer. The data obtained from the NPA and EDA analysis reveals the bonding nature of these complexes. T...

Adsorption of ozone-depleting chlorofluorocarbons (CFC) over Fe-doped borazine is of major global environmental concern. The first-principles conceptual density functional theory with the B3LYP/LANL2DZ/6-31G* level of theory is used to investigate the nature of CFCs including fluoro, chlorofluoro and hydrofluoro/chloro carbons (CH2FCl, CHF2Cl, CF2C...

Synthesis, structural elucidation and in vitro cytotoxic properties of quercetin gold nanoparticles (Qu-AuNPs) were derived from the mangrove plant, Ceriops tagal. UV–Visible spectroscopy (UV–Vis), Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM) were used to characterize t...

The curcumin derivatives were synthesized for the first time using simple starting materials through a three-component reaction, yielding high purity compounds. The synthesized indole curcumin derivatives were characterized by FT-IR, ¹H NMR, ¹³C NMR and HRMS spectral techniques. The anticancer property of curcumin derivatives was evaluated against...

The geometrical properties of 4-Aminopyridine and the transition metal clusters M4 (M = Co, Ni and Cu) adsorbed 4-Aminopyridine were examined using DFT/B3LYP/6-31G*/LANL2DZ. The reactivity descriptors were thoroughly examined to determine which cluster had the best biological potential for adsorption. This molecule's bioactivity may be predicted us...

A bioactive chromone-based Schiff base (BPAMC) has been synthesised from diammino benzophenone and formyl chromone. The structural study performed by ¹³C-NMR and ¹H-NMR Spectrum validates the expected product formation. FT-IR spectrum data were compared to simulated wavenumbers using the B3LYP/6-31G* level of theory. The optical band gap between th...

The present work describes the simple, economical and eco-friendly multicomponent one-pot synthesis of indolyl-4H-chromene derivatives. It is being achieved by reacting benzaldehydes, nitroketene N,S-acetals and indoles in the presence of 1,4-diazabicyclo [2.2.2]octane as catalyst and ethanol, a green solvent. In this domino transformation, a new 4...

Vanillin based Schiff base ligand VNP was designed and synthesized which was used to study the calorimetric detection of Cu²⁺ by a colour change from colourless into pink in the presence of other metal ions like Co²⁺, Ni²⁺, Zn²⁺, Pb²⁺, Hg²⁺, Sr²⁺, Cd²⁺, Ca²⁺, Na⁺, K⁺, Al³⁺and Cr³⁺ in CH3CN/H2O (9/1, v/v) mixture. Similarly, the ligand VNP also exhi...

The kinetics of anionic, cationic, neutral surfactant and catalyzed Fe(III) polypyridyl complex were studied. The kinetics of Fe(NN)33+ oxidation of amino acids was followed spectrophotometrically in the presence and absence of surfactants, and also the values of the binding constant, of different sulfur-containing amino acids with surfactants, wer...

Chemists have long been pursuing the aim of synthesising practically viable low temperature catalysts with high stability, activity, and selectivity towards the generation of ammonia under less expensive reaction conditions by using H2 and N2. In this regard we have used molybdenum bound nitrogen doped graphene as a catalyst in the present computat...

Iron pentacarbonyl complexes have received a lot of interest because of their unique bonding nature and trigonal bipyramidal structure. When one carbonyl in each of the axial and equatorial positions is replaced with a group 13 monohalide, the molecule exhibits unusual bonding properties. A theoretical investigation of 32 Fe(CO)4(A-X) complexes are...

The flavonoid based 7-hydroxy flavone (PubChem CID: 5281894; molecular formula: C15H10O3) molecule has been isolated for the first time from the methanolic extract from the leaves of Avicennia officinalis L. in the tropical mangrove ecosystem of Andaman and Nicobar Islands (ANI), India. The molecular structure of bioactive compound was characterize...

Activation of small molecules is one of the important research topics for last decade. Activation of nitrogen is one among the important small molecule. This work presents a DFT study of the adsorption properties of nitrogen molecule over group 8 metal-borazine complex. Using B3LYP theory and 6-31G*/LANL2DZ basis sets, the different mode of adsorpt...

The chemistry of Group 13 Monohalide is of great interest due to its isoelectronic relationship with carbon monoxide and dinitrogen. In recent years, theoretical and experimental studies have been evolved on the group-13 atom-based diatomic molecules as a ligand. The synthetic, characterisation and reactivity of various metal complexes have been we...

The reaction, electronic, molecular structures and bonding analysis of the haloalumylene substituted carbonyl complexes of the transition metal [TM(CO)3(AlX)] (TM = Group 10 metals; X = Halogens) were investigated at DFT/B3LYP/LANL2DZ/6-31G* level of theories. The charge distribution, orbital interaction between the transition metal (M) aluminium a...

Biologically active Cu(II) complex was synthesized from pyrimidine based Schiff base ligand 4-choloro-2-(((4,6-dimethoxypyrimidin-2-yl)imino)methyl)phenol. The prepared ligand and its Cu(II) complex were characterized by analytical and spectroscopic techniques. Molar conductance result suggests that prepared Cu(II) complex has non-electrolytic natu...

Reaction and electronic structural analysis of transition metal carbonyls [TM(CO)3] and corresponding gallylene complexes [(CO)3TM(GaX)] were investigated theoretically at the DFT/B3LYP/6-31G*/LANL2DZ level of theory. From the NBO analysis, the orbital interactions of metal to gallium, and the partial atomic charges were analysed. From the EDA anal...

Copper(II) and zinc(II) complexes of the type [ML(AcO)2.H2O] were synthesized from bidentate-morpholine based Schiff base ligand (L - morpholinopropylimino)methyl)-6-methoxyphenol). The prepared ligand, copper(II) and zinc(II) complexes were characterized by elemental analysis, ESI-MS, ¹H-NMR, FT-IR, UV-Visible, ESR and spectrometric methods. The e...

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A DFT study carried out on the diatomic ligand of InX coordinated with metal carbonyls [TM(InX)(CO)3] (TM = Ni, Pd, and Pt) using B3LYP, CAM-B3LYP, M06-2X level of theories with the basis sets 6-31G*, 6-311G**, LANL2DZ, and SDD. The NBO analysis confirms the π bonding contribution is lesser than that of σ (sigma) bonding contribution in TM–InX bond...

Activation and cleavage of molecular hydrogen (H2) to proton and hydride is an important task for several reasons, especially as a reagent in hydrogenation. In this scenario, with the support of density‐functional theory methods, a novel strategy has been devised for the conversion of coordinated nitride into ammonia using molecular hydrogen in the...

Three mixed ligand copper(II) complexes of 3-formylchromone and 2-aminophenol based Schiff base ligand (L) and N,N-donor ligands viz., [Cu(L)(bpy)](L1),[Cu(L)(phen)](L2) and [Cu(L)(dmp)](L3),{Where bpy= 2,2'-bipyridine, phen = 1,10-phenanthroline, dmp = 2,9-dimethylphenanthroline} have been synthesized and characterized by 1 H-NMR, UV-Vis , FT-IR,...

We report an investigation of the adsorption of chlorofluorocarbons (CF2Cl2, CHFCl2, CH2FCl, and CHFCl2) over the Cu embedded nitrogen-doped graphene system using density-functional theory (DFT). Our calculations found that embedded copper metal atom interacts weakly with the fluorine atom present in the CFC molecules. The optimal parameters were u...

Group VIII metals-embedded nitrogen-doped graphene (NDG) significantly acts as an efficient catalyst for the dehydrogenation of formic acid. In this present study, we have successfully dehydrogenated the formic acid to yield H2 and CO2 in the presence of Fe and Ru-embedded nitrogen-doped graphene. We have calculated the energies of all possible int...

DFT studies have been executed on a hypothetical Ru-triamidoamine complex to understand the possibility of synthesizing ammonia and hydrazine from the dinitrogen at normal temperature and pressure in heptane. In this present study, we utilized the H 2 in the form of FLP-H 2 complex and reacted with Ru-triamidoamine complex. We have added three H ⁺...