The molecular structural parameters and vibrational frequencies of 5-chloro-N-(3-
nitrophenyl) pyrazine-2-carboxamide have been obtained using density functional theory …

Abstract The FT-Raman and FT-IR techniques are combined with density functional theory
calculations using B3LYP/6-311++ G (d, p) basis set to analyze the spectral features of 4 …

In this work, FT-IR and FT-Raman spectra of 2 acetylamino-5-bromo 4 methyl pyridine were
carried out by using DFT/B3LYP method with 6-311++ G (d, p) basis set. The geometric …

The optimized molecular structure, vibrational frequencies, corresponding vibrational
assignments of N-[(4-(trifluoromethyl) phenyl] pyrazine-2-carboxamide have been …

Using density functional theory technique in the B3LYP approximation and cc-pVDZ (5D, 7F)
basis set, the molecular structural parameters and vibrational wave numbers of two …

Pyrazine and its derivatives form an important class of compounds present in several natural
flavors and complex organic molecules. Quantum chemical calculations of the equilibrium …

Quantum chemical calculations of geometrical structure, energy and vibrational
wavenumbers of a novel functionalized pyrido-pyrimidine compound (a prospective …

The optimized structural parameters and vibrational frequencies of the elemental modes of 2-
Bromo-4-fluoroacetanilide are obtained using density functional theory (DFT) technique …

The optimized molecular structure, vibrational frequencies, corresponding vibrational
assignments of 5-tert-Butyl-6-chloro-N-[(4-(trifluoromethyl) phenyl] pyrazine-2-carboxamide …

Experimental and theoretical investigations on the molecular structure, electronic and
vibrational characteristics of 2-Amino-3-bromo-5-nitropyridine are presented. The vibrational …