Recent progress in theoretical and computational chemistry.

Computational Investigation on Naphthoquinone Derivatives :Nuclear Magnetic Resonance (NMR) and Quantum mechanic

Naphthoquinones are natural aromatic compounds that can be discovered in various plant families. In recent times a diversity of biological activities of these compounds has been reported. In most cases, these pharmacological activities are related to redox and acid-base properties, which can be modulated synthetically by modifying the substituents attached to the 1, 4- naphthoquinone ring, in o...

Investigation on the effect of trifluoromethyl group on the [3+2] cycloadditions of thiocarbonyl S-methanides with α, β-unsaturated ketones: A theoretical study using DFT

A [3+2] cycloaddition (32CA) reaction among a thiocarbonyl ylide (TCY 2) with (E)-4,4,4-trifluoro-4-phenylbut-3-en-2-one (TFB 4) as an electron-deficient enone in tetrahydrofuran (THF) were studied within the Molecular Electron Density Theory (MEDT), at the DFT-B3LYP/6-31G(d) computational level to analysis energetics, selectivities, and mechanistic aspects. The reaction can progress in four co...

Computational study of three dimensional potential energy surfaces in intermolecular hydrogen bonding of cis-urocanic acid

The Nature of Halogen Bonds in [N∙∙∙X∙∙∙N]+ Complexes: A Theoretical Study

     The effects of substituents on the symmetry and the nature of halogen bonds in [N∙∙∙X∙∙∙N]+-type systems are presented for the YC5H4N∙∙∙X∙∙∙NC5H5 (Y = NO2, CN, H, CH3, OCH3, OH, NH2, X = Cl, Br, I) complexes. Some structural parameters, energy data and electronic properties were explored with...

Theoretical structural analysis of 3-CHLORO-4-FLUORO-ANILINE.

This study was designed to compute the spectroscopic properties of aniline family, and educates the 3chloro-4-fluoro-aniline, which have unique pharmaceutical important. The structural and spectroscopic properties were investigated using a quantum calculation. The density functional theory approach at B3LYP/6–31G(d) data set is apply. IR and UV-Visible spectrophotometric estimated through GAMES...

Recent progress in theoretical and computational investigations of Li-ion battery materials and electrolytes.

There is an increasing worldwide demand for high energy density batteries. In recent years, rechargeable Li-ion batteries have become important power sources, and their performance gains are driving the adoption of electrical vehicles (EV) as viable alternatives to combustion engines. The exploration of new Li-ion battery materials is an important focus of materials scientists and computational...