# Search results

Physica B: Condensed Matter > 2016 > 501 > C > 5-17

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy > 2016 > 152 > Complete > 509-522

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy > 2015 > 148 > Complete > 189-202

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy > 2015 > 139 > Complete > 521-532

^{−1}and 4000–50cm

^{−1}respectively for N,N-Diphenyl Formamide (DPF) molecule. The optimized molecular structures, vibrational frequencies and corresponding vibrational assignments, nuclear magnetic resonance (NMR) and ultraviolet–visible (UV–VIS) spectra of...

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy > 2015 > 137 > Complete > 761-777

^{−1}and 4000–50cm

^{−1}respectively. The structural and spectroscopic data of the molecule in the ground state were calculated using Hartee–Fock and Density functional method (B3LYP) with the correlation consistent-polarized valence double zeta (cc-pVDZ) basis set and 6-311++G(d,p)...

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy > 2015 > 136 > Part C > 1530-1542

^{1}H and

^{13}C nuclear magnetic resonance (NMR) techniques. The FT-IR (4000–400cm

^{−1}) and FT-Raman (3500–100cm

^{−1}) spectra in the liquid phase were recorded for 4,4-dimethyl-2-oxazoline (abbreviated as DMOZ). The

^{1}H and

^{13}C NMR spectra were recorded and chemical shifts were calculated...

Journal of Molecular Structure > 2015 > 1081 > Complete > 506-518

^{−1}), FT-Raman (4000–40cm

^{−1}), dispersive Raman (4000–40cm

^{−1}) spectroscopic analysis, electronic structure and

^{1}H and

^{13}C nuclear magnetic resonance (NMR) studies of 2-Bromo-1H-Benzimidazol (abbreviated as 2Br1HB) were undertaken by utilizing DFT/B3LYP with 6-311+G(d,p) basis set. The results of...

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy > 2015 > 136 > PB > 1134-1148

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy > 2014 > 129 > Complete > 572-583

^{−1}, respectively. The optimized geometry, frequency and intensity of the vibrational bands of 2-mercapto-4(3H) quinazolinone (2MQ) were obtained by the density functional theory (DFT) using 6-311++G(d,p) basis set. The harmonic vibrational frequencies were calculated and...

^{1}H and

^{13}C nuclear magnetic resonance (NMR) techniques. The FT-IR (4000–400cm

^{−1}) and FT-Raman (3500–10cm

^{−1}) spectra in the solid phase were recorded...

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy > 2014 > 121 > C > 641-649

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy > 2014 > 118 > Complete > 999-1011

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy > 2014 > 117 > Complete > 186-190

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy > 2014 > 117 > Complete > 604-613

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy > 2013 > 116 > Complete > 622-634

^{1}H and

^{13}C NMR techniques. The geometrical parameters and energies have been obtained from density functional theory (DFT) B3LYP method and Hartree–Fock (HF) method with 6-311++G(d,p) and 6-311G(d,p) basis sets calculations. The geometry of the molecule was fully optimized, vibrational spectra were...

Journal of Molecular Structure > 2013 > 1049 > Complete > 268-279

^{−1}, due to H-bond vibrations and other characteristic vibrations. Fourier Transform Raman (FT-Raman) spectrum...

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy > 2013 > 114 > Complete > 101-113

^{−1}, respectively. The optimized geometry, frequency and intensity of the vibrational bands of Isoxanthopterin were obtained by the density functional theory (DFT) using 6-311++G(d,p) basis set. The harmonic vibrational frequencies were scaled and compared with experimental values. The...

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy > 2013 > 114 > Complete > 410-420

^{−1}, respectively. The structuralanalysis, hydrogen bonding, optimized geometry, frequency and intensity of the vibrational bands of 2FBA were obtained by the density functional theory (DFT) with complete relaxation in the potential energy surface using 6-31G

^{**}basis...

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy > 2013 > 110 > Complete > 169-178