Author
Thiruthuvadevaraj Antony Sandosh
Bio: Thiruthuvadevaraj Antony Sandosh is an academic researcher from Saint Joseph's College. The author has contributed to research in topics: Transition metal. The author has an hindex of 1, co-authored 1 publications receiving 4 citations.
Topics: Transition metal
Papers
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TL;DR: In this paper, the 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.
8 citations
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TL;DR: In this article , a theoretical investigation of 32 Fe(CO)4(A-X) complexes is presented, and a variety of methods are used to investigate the nature of the ligand-metal bond, including atomic partial charge, FMO, WBI, and bond order.
9 citations
TL;DR: In this paper, the reaction, electronic, molecular structures and bonding analysis of the haloalumylene substituted carbonyl complexes of the transition metal [TM(CO)3(AlX)] were investigated at DFT/B3LYP/LANL2DZ/6-31G* level of theories.
Abstract: 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 atom were analysed by NBO calculations. Energy dissociation analysis of the metal fragment and the haloalumylene fragment was studied. The feasibility of [TM(CO)3(AlX)] complexes were studied through five members coordinated transition state (TS).
4 citations
1 citations
TL;DR: In this paper, density functional theory calculations were employed to study the stabilities, electronic structures, and vibrational and bonding properties of dianionic pentacarbonyls [TM(CO)5]2- (TM = Cr, Mo, W).
Abstract: Density functional theory (DFT) calculations were employed to study the stabilities, electronic structures, and vibrational and bonding properties of dianionic pentacarbonyls [TM(CO)5]2- (TM = Cr, Mo, W). A D3h symmetry structure with singlet state was found to be the ground state and C-O stretching vibrational frequencies range from 1719 to 1766 cm-1, which are in excellent agreement with the experimental observations. The calculation results on bond dissociation energy for the CO loss revealed their stabilities. By employing energy decomposition analysis (EDA), the bonding nature between TM2- and (CO)5 was disclosed, in which the [TM(d)]2-→(CO)5π backdonations contribute largely to the orbital interactions while σ donation from the lone pair of CO to metal contributes moderately. Compared with those in the isoelectronic neutral hexacarbonyls TM(CO)6, the π backdonations are obviously larger in [TM(CO)5]2- because there are two extra electrons in (n- 1)d AOs of the center transition metal.
TL;DR: In this paper , a new Schiff base ligand 3-bis((E)-2 hydroxy-3-methoxybenzylidene)amino) malononitrile was synthesized by combining O-vanillin and 2, 3-diaminomaleonitriles, which was subsequently complexed with Copper (II), Nickel (II) and Vanadyl (IV) metal ions.