Experimental IR and Raman spectra and quantum chemical studies of molecular structures, conformers and vibrational characteristics of nicotinic acid and its N-oxide

2011 ◽  
Vol 79 (5) ◽  
pp. 1316-1325 ◽  
Author(s):  
M. Kumar ◽  
R.A. Yadav
Keyword(s):  
Nicotinic Acid ◽  
Raman Spectra ◽  
Quantum Chemical ◽  
Molecular Structures ◽  
Ir And Raman Spectra ◽  
Experimental Ir ◽  
Vibrational Characteristics ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Ir And Raman

FTIR, FT-Raman spectra and quantum chemical studies of nebivolol

2011 ◽  
Vol 37 (12) ◽  
pp. 1044-1052
Author(s):  
Lakshmi Jaganathan ◽  
R. Meenakshi ◽  
S. Gunasekaran ◽  
S. Srinivasan
Keyword(s):  
Raman Spectra ◽  
Quantum Chemical ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Ft Raman

scholarly journals Spectral and quantum chemical analysis of ethyl 4-[3-(adamantan-1-yl)-4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazole-1-yl]methylpiperazine-1-carboxylate

2019 ◽  
Vol 18 (06) ◽  
pp. 1950029
Author(s):  
Hanan A. Al-Ghulikah ◽  
Darya Meniailava ◽  
Ulada Vysotskaya ◽  
Anna Matsukovich ◽  
Ali A. El-Emam ◽  
...  
Keyword(s):  
Raman Spectra ◽  
Quantum Chemical ◽  
Intramolecular Charge Transfer ◽  
Population Analysis ◽  
Quantum Chemical Analysis ◽  
Experimental Ir ◽  
Chemical Modeling ◽  
Tddft Calculations ◽  
The Fourier Transform ◽  
Ir And Raman

The Fourier transform infrared and Raman spectra of the adamantane-based compound ethyl 4-[3-(adamantan-1-yl)-4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]methylpiperazine-1-carboxylate were recorded in the ranges of 3200–650[Formula: see text]cm[Formula: see text] and 3200–150[Formula: see text]cm[Formula: see text], respectively. The UV/Vis spectrum of solution of the title compound in ethanol was measured in the range of 450–200[Formula: see text]nm. The DFT calculations at the B3LYP/cc-pVDZ and B3LYP/cc-pVTZ levels of the theory were performed to obtain the equilibrium geometric structure and to predict vibrational IR and Raman spectra of the title molecule. The TDDFT calculations at the CAM-B3LYP/cc-pVTZ level of the theory, as well as MRPT calculations at the CASSCF(4,5)/XMCQDPT2 level of the theory were carried out to reproduce the electronic absorption spectrum. The experimental IR, Raman and UV/Vis spectra were interpreted on the basis of results of quantum chemical modeling. Based on Mulliken and Löwdin atomic population analysis, it was established that the compound under study exhibits features of an intramolecular charge transfer.

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