In this research, Quantum-mechanical calculations were performed at the HF method with the 6-31+G*basis set and at the B3LYP method with the 6-31+G* basis set in the gas phase and five solvents such as water, DMSO, methanol, ethanol and dichloromethane at six temperatures. According to these theoretical results of IR, we extracted thermo chemical parameters such as enthalpy (∆H Kcal/mol), Gibbs...

The recently reported cationic titanocene complex [Cp2TiMe(OH2)](+) was subjected to detailed computational studies using density functional theory (DFT). The calculated NMR spectra revealed the importance of including the anion and the solvent (CD2Cl2) in order to calculate spectra which were in good agreement with the experimental data. Specifically, two organic solvent molecules were require...

In this research, Quantum-mechanical calculations were performed at the HF method with the 6-31+G*basis set and at the B3LYP method with the 6-31+G* basis set in the gas phase and five solvents such as water, DMSO, methanol, ethanol and dichloromethane at six temperatures. According to these theoretical results of IR, we extracted thermo chemical parameters such as enthalpy (∆H Kcal/mol), Gibbs...

Binding affinity prediction with implicit solvent models remains a challenge in virtual screening for drug discovery. In order to assess the predictive power of implicit solvent models in docking techniques with Amber scoring, three generalized Born models (GBHCT, GBOBCI, and GBOBCII) available in Dock 6.7 were utilized, for determining the binding affinity of a large set of β-cyclodextrin comp...

A simple enol acetal underwent rapid cleavage in acidic solution to generate a difluorinated enol, which was sufficiently long-lived to be characterized by 2D NMR in a protic solvent at ambient temperature. Density functional theory calculations on a model reaction suggest that there are significant differences in protonation transition state timing between the fluorinated and nonfluorinated en...

The thermal [4+2] cycloadditions of 3-acetyl-, 3-carbamoyl, and 3-ethoxycarbonylcoumarins with 2,3-dimethyl-1,3-butadiene under solvent free conditions are reported, as well as the epoxidation reactions of some adducts. Discussion is focused on the structural features of the Diels-Alder adducts and their epoxides, based upon NMR, X-ray, and mass spectral data, and supported by ab initio theoret...

195Pt NMR together with DFT calculations and MD simulations, offer a powerful toolkit with which to probe the hydration shells of the [PtCl6]2- anions, which may lead to a more profound understanding of the solute-solvent interactions of such complexes.

It was found that spontaneous isomerization takes place between three isomers of a pillar[5]arene (P5)-based pseudo[1]rotaxane. The isomerization process could be monitored by (1)H NMR spectra in polar solvent and the geometric configurations of the three isomers were further evaluated by theoretical calculations. In the threaded forms, the alkyl side chain might be preorganized by intramolecul...