Understanding the Structure, Substituent Effect, Natural Bond Analysis and Aromaticity of Osmabenzyne: A DFT Study

Abstract

The structures and properties of osmabenzyne and para-substituted osmabenzynes (X=F, Cl, Br, Me, NH 2 , OH, NO 2 , CHO, COOH) have been explored using theoretical methods. Frontier orbital analysis indicates the HOMO and LUMO are distributed on the ring carbon atoms, Os and Cl ligands. Time dependent density functional theory (TD-DFT) is used to calculate the energy, oscillatory strength and wavelength absorption maxima (λ max ) of various electronic transitions and their nature within molecules. Non linear optical (NLO) behavior of title compounds is investigated by the computed value of first hyperpolarizability (β total ).

Assessment of substituent effects on the parameters of 35Cl nuclear quadrupole resonance in para‐substituted benzene‐sulphenyl chloride via quantum chemical calculations

“…One of the basic topics discussed in the field of chemistry is the problem of substituent effects as significant changes have been detected to be induced by electron‐releasing groups (ERGs) and electron‐withdrawing groups (EWGs) based on the spectroscopic properties of molecules …”

Computational study of substituent effect on the electronic properties of ferrocylidene acetophenones complexes

“…Such studies can be facilitated by quantum chemical (QC) evaluations since they are useful in relating structural changes to electronic properties [2][3][4][5][6][7]. That is why various computational investigations have reported the impact of substituting diverse functional groups on the structural, spectroscopic, and electronic features of organometallic complexes [8][9][10][11][12][13][14][15][16][17][18][19][20].…”

Substituent Effect on the Stability and 14N NQR Parameters of Linkage Isomers of Nitriles in a Rhodium Half‐Sandwich Metallacycle: A Theoretical Study

“…Quantum chemical investigations can afford important information on the relationships between electronic and structural characteristics . Various computational investigations of the substituent effect on the structure as well as electronic and spectroscopic properties of organometallic complexes have been reported . Furthermore, quantitative substituent parameter scales have been presented that clarify the polar or steric effects of the substituent on the characteristics of a molecule.…”

“…30,31 Various computational investigations of the substituent effect on the structure as well as electronic and spectroscopic properties of organometallic complexes have been reported. [32][33][34][35][36][37][38][39][40][41] Furthermore, quantitative substituent parameter scales have been presented that clarify the polar or steric effects of the substituent on the characteristics of a molecule. For instance, Hammett 42 described the electronic effects of substituents on the rate or equilibrium constants of a reacting molecule.…”