Structural, spectroscopic (FT-IR, FT-Raman and UV) studies, HOMO–LUMO, NBO, NLO analysis and reactivity descriptors of 2,3 Difluoroaniline and 2,4-Difluoroaniline

A Combined theoretical and experimental study of conformational and spectroscopic profile of 2-acetamido-5-aminopyridine

“…The PED analysis for title molecule predicts NH 2 wagging vibrations as mixed modes at scaled wavenumbers 583 and 573 cm -1 (modes40,41). A weak shoulder band in the Raman spectrum at 235 cm -1 is assigned as NH 2 twisting mode which matches well with calculated value 244 cm -1 having 91% PED.…”

“…The noteworthy point observed here is that wavenumber assigned for Kekule mode of pyridine ring in present study is very close to the same mode assigned for phenyl ring in our previous studies. [40][41]. The weak peak appeared at lower wavenumber 435 cm -1 in FT-IR spectrum is due to the dominant torsional vibration of pyridine ring and also appeared as a moderate band at 428 cm -1 in FT-Raman spectrum and in good correlation with theoretically calculated vibrational mode at 426 cm -1 with 81% PED.…”

Spectral, structural and energetic study of acephate, glyphosate, monocrotophos and phorate: an experimental and computational approach

“…Structurally, OPs are pentavalent phosphorus-containing organic compounds that possess three different substituents including P9O/S moiety to fill the valences on the phosphorus atom [1][2][3]. Considering per configurational and conformational arrangement aspects, all the molecules have different arrangements around the P atom with different energy values [1][2][3]13,14,[17][18][19]. In this study, the analysis of single conformer of each molecule was performed which has a minimum energy value because only the stable or minimum energy value molecule can provide accurate data [9][10][11][12][13][14][17][18][19].…”

“…The computational studies of molecules 1-4 were performed using the Personal Computer-General Atomic and Molecular Electronic Structure System (PC-GAMESS) version 13.0 [4][5][6][7][8][9][10][11][12][13][14]. The theoretical, steric parameters (stretch, bend, stretch-bend, torsion, non-1,4 VDW, 1,4 VDW, dipole/dipole and steric energy for frame), polarizability, infrared intensities (FTIR), UVvisible and 1 H-NMR study of the titled pesticides in the ground state (a minimum energy state of molecule) were calculated.…”

“…To analyse these toxic compounds, either on their development stages or in the environmental compartments, it is obligatory to develop theoretical studies to assist the experimental studies. In literature, few studies have been reported to check the spectral, geometrical, toxicological and biodegradation aspects of contaminants/pesticides [2][3][4][5][6][7][8][9][10][11][12][13][14].…”