Journal ArticleDOI
Quantum chemical computational studies on 2-methyl-6-[2-(trifluoromethyl)phenyliminomethyl]phenol
Reads0
Chats0
TLDR
In this paper, the title compound of 2-methyl-6-[2-(trifluoromethyl)phenyliminomethymyl]phenol has been examined using B3LYP method with the 6-31G(d) basis set by applying the Onsager and the polarizable continuum model.Abstract:
Density functional calculations of the structure, molecular electrostatic potential and thermodynamic functions have been performed at B3LYP/6-31G(d) level of theory for the title compound of 2-methyl-6-[2-(trifluoromethyl)phenyliminomethyl]phenol. The energetic behavior of the title compound in solvent media has been examined using B3LYP method with the 6-31G(d) basis set by applying the Onsager and the polarizable continuum model. The results obtained with these methods reveal that the PCM method provided more stable structure than Onsager’s method. The predicted non-linear optical properties of the title compound are much greater than ones of urea. The changes of thermodynamic properties from the monomers to title compound with the temperature ranging from 200 K to 400 K have been obtained using the statistical thermodynamic method. At 298.15 K the change of Gibbs free energy for the formation reaction of the title compound is −0.709 kJ/mol. The title compound can be spontaneously produced from the isolated monomers at room temperature. In addition, natural bond orbital and frontier molecular orbital analysis of the title compound were performed using the B3LYP/6-31G(d) method.read more
Citations
More filters
Journal ArticleDOI
Experimental (XRD, FT-IR and UV-Vis) and theoretical modeling studies of Schiff base (E)-N'-((5-nitrothiophen-2-yl)methylene)-2-phenoxyaniline.
TL;DR: The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequency values show good agreement with experimental values.
Journal ArticleDOI
The spectroscopic (FT-IR, UV-vis), Fukui function, NLO, NBO, NPA and tautomerism effect analysis of (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile.
TL;DR: In this paper, a new o-hydroxy Schiff base, (E)-2-[(2-hydrox-6-methoxybenzylidene)amino]benzonitrile was isolated and investigated by experimental and theoretical methodologies.
Journal ArticleDOI
Electronic absorption, vibrational spectra, non-linear optical properties, NBO analysis and thermodynamic properties of 9-[(2-hydroxyethoxy) methyl] guanine molecule by density functional method
T. Rajamani,S. Muthu +1 more
TL;DR: In this paper, the Fourier transform infrared (FT-IR) and FT-Raman of 9-[(2-hydroxyethoxy) methyl] guanine (9-2HEMG) have been recorded in the regions 4000-100 and 4000-400 cm−1, respectively.
Journal ArticleDOI
Molecular orbital studies (hardness, chemical potential, electrophilicity, and first electron excitation), vibrational investigation and theoretical NBO analysis of 2-hydroxy-5-bromobenzaldehyde by density functional method
TL;DR: In this paper, the fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) with the standard B3LYP/6-311G++(d,p) method and basis set.
Journal ArticleDOI
Theoretical and experimental investigation of (E)-2-([3,4-dimethylphenyl)imino]methyl)-3-methoxyphenol: Enol-keto tautomerism, spectroscopic properties, NLO, NBO and NPA analysis
TL;DR: In this article, the molecular structure and spectroscopic properties of (E)-2-([3,4-dimethylphenyl)imino]methyl)-3-methoxyphenol were investigated by X-ray diffraction, FT-IR and UV-vis spectroscopy.
References
More filters
Journal ArticleDOI
Quantum mechanical continuum solvation models.
TL;DR: This paper presents a meta-modelling procedure called "Continuum Methods within MD and MC Simulations 3072", which automates the very labor-intensive and therefore time-heavy and expensive process of integrating discrete and continuous components into a discrete-time model.
Journal ArticleDOI
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects
TL;DR: In this article, a method is presented which utilizes the calculation of the molecular electrostatic potential or the electric field at a discrete number of preselected points to evaluate the environmental effects of a solvent on the properties of a molecular system.
Journal ArticleDOI
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
Vincenzo Barone,Maurizio Cossi +1 more
TL;DR: In this paper, a new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented, which allows Hartree−Fock (HF), density functional (DF) and post-HF energy, and HF and DF gradient calculations: the cavities are modeled on the molecular shape, using recently optimized parameters, and both electrostatic and nonelectrostatic contributions to energies and gradients are considered.
Journal ArticleDOI
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model.
TL;DR: The conductor‐like solvation model, as developed in the framework of the polarizable continuum model (PCM), has been reformulated and newly implemented in order to compute energies, geometric structures, harmonic frequencies, and electronic properties in solution for any chemical system that can be studied in vacuo.