Pyrazines are important class of pharmacophores because of their versatility in
pharmacological activity. Pyrazines are among the most widely known heterocyclic …

This article represents the spectroscopic and computational studies of two new pyrazine
compounds. In order to establish the structure and functional nature of the compounds, we …

A combined experimental and theoretical investigation has been reported on N-(glycine)-
para styrene sulfonamide (abbreviated as GSS). The GSS and its complex were synthesized …

Dimethyl-3-phenylurea (known as fenuron) which is a phenyl urea-based widely used
herbicide exhibits interesting structural and conformational properties and a notable …

Abstract Spectroscopic analysis of 1-(2-fluorophenyl)-3-[3-(trifluoromethyl) phenyl] thiourea
(FPTT) is reported. Experimental and theoretical analyses of FPTT, with molecular dynamics …

Abstract The FT-IR and FT-Raman spectra of 5-(4-Propan-2-yl) benzylidene)-2-[3-(4-
chlorophenyl)-5 [4-(propan-2-yl) phenyl-4, 5-dihydro-1H-pyrazol-1-yl]-1, 3-thiazol-4 (5H) …

Cocrystals of pyrazinamide with p-toluenesulfonic acid (PZTSA) and ferulic acid (PZFER)
are investigated by density functional calculations to find geometrical parameters …

In this study, the corrosion inhibition effects of benzotriazole (BTA) and 1, 2, 4-triazole (TAZ)
at molecular level were evaluated by quantum chemical method. Density Functional Theory …

This work reports synthesis and structural characterization of N-(allylcarbamothioyl)-2-
chlorobenzamide (HL 1, C 11 H 11 ClN 2 OS) and N-(allylcarbamothioyl)-2 …

The wavenumbers, molecular structure, molecular electrostatic potential, nonlinear optical
properties and natural bond orbital analysis of a thiourea derivative, 1-(3, 4-dichlorophenyl) …