Tautomeric transformations and reactivity of isoindole and sila-indole: A computational study

Abstract

In this work, the tautomeric transformations and reactivity of isoindole and sila-isoindole molecules has been explored using the B3LYP/6-311G(d,p) level of theory in gas and solution phases. These calculations show that isoindole isomer has more stability rather than 1-h-isoindole. There is identical trend in silated species. The frontier molecular orbitals (FMO) and band gap energy calculations were performed at the B3LYP/6-311G(d,p) level in gas and various solvent. Solvent e®ects have been analyzed by using the self-consistent reaction¯eld (SCRF) method based on polarizable continuum model (PCM) in chloroform, chlorobenzene, dichloromethane and tetrahydrofurane. Thermodynamic parameters calculated at room temperature have been analyzed. Also, electron a±nities were computed. Local reactivity descriptors as Fukui functions (f þ k ; f À k f 0 k ) local softness (s þ k ; s À k s 0 k ) and electrophilicity indices (! þ k ; ! À k ; ! 0 k ) analyses are performed to¯nd out the reactive sites within molecule. Density functional theory (DFT) calculations were performed to compute nitrogen-14 nuclear quadrupole resonance (NQR) spectroscopy parameters.

SOLVENT INFLUENCE ON THE STABILITY AND PROPERTIES OF Si4H4 ISOMERS BY COMPUTATIONAL METHODS

“…Solvent impact on the structural and spectroscopic properties of various chemical systems was investigated [12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29]. Also, the solvent effect on the barrier height has been discovered in various systems [30][31][32][33][34][35].…”

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

“…As a part of our continuing interest in the studies of the substituent effect on the electronic structure and NQR parameters of organometallic complexes, in this paper we report substituent effect on the stability and 14 N NQR parameters of linkage isomers of nitriles in a rhodium half‐sandwich metallacycle.…”

“…As theoretical studies are progressively used in the analysis of the physical and chemical characteristics of molecular systems to clarify the experimental results, these methods are employed in numerous investigations to describe the electron density distribution in molecules. [44][45][46][47][48][49][50] As a part of our continuing interest in the studies of the substituent effect on the electronic structure and NQR parameters of organometallic complexes, 39,[51][52][53] in this paper we report substituent effect on the stability and 14 N NQR parameters of linkage isomers of nitriles in a rhodium half-sandwich metallacycle.…”

Solvent Effect on the Structural, Electronic, Spectra Properties and First Hyperpolarizability of W(co)5l, L=(4-Pyridylmethylene)malononitrile

“…The specific and non-specific interaction between the solvents and the solute molecules changes several properties similar to molecular geometry, electronic structure and dipolar moment of the solute [25][26][27][28][29][30].…”