Molecular structure and vibrational spectra of indole and 5-aminoindole by density functional theory and ab initio Hartree–Fock calculations

Vibrational and conformational analysis on-N1-N2-bis((pyridine-4-yl)methylene) benzene-1,2-diamine

“…In this study, the C CAH modes are assigned at 743, 823 and 904 cm À1 in FT-IR spectrum. These assignment s are in agreement with literature [33][34][35] and also within the characteri stic region. The mode numbers 48, 49 are belongs to C CAH (C 12 AH 13 /C 25 AH 26 ) modes.…”

“…The FT-IR bands at 1043, 1189, 1315 cm À1 and the FT-Raman bands 1253, 1297 cm À1 are assigned to CAH in-plane bending vibrations of pyridine rings in NBPMB. These assignment s are comparable with harmonic wavenumbers in range 1046-1305 cm À1 (mode nos: 55, 56, 63, 64, 67, 69, 71, 72) and also find support from literature [34,35]. The mode numbers 73, 74 are assigned to d CAH (C 12 AH 13 , C 25 AH 26 ) modes.…”

Molecular structure, vibrational spectra and NBO analysis of phenylisothiocyanate by density functional method

“…The C-H in-plane bending vibrations which occur in the region 1400-1200 cm À1 , are very useful characterization purpose and made be very strong indeed [17]. Hence in our present study the bands are weak in both IR and Raman spectra.…”

Theoretical study on the electronic, structural, properties and reactivity of a series of mono-, di-, tri- and tetrafluorothiophenes as monomers for new conducting polymers

“…First of all, structures of representative mono-, di-, tri-and tetrafluorothiophenes were optimized using B3LYP/6-311++G** method [30][31][32][33]. The geometries of these compounds were optimized using standard gradient techniques with default parameters set in G98W.…”