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Molecular structure, vibrational spectra and HOMO, LUMO analysis of 4-piperidone by density functional theory and ab initio Hartree-Fock calculations
(TAYLOR & FRANCIS LTD, 2009)
Vibrational frequencies and geometrical parameters of 4-piperidone (4-PID) in the ground state have been calculated by using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-311++G(d,p) and 6-311+G(3df,2p) ...
An experimental and theoretical study of molecular structure and vibrational spectra of 2-chloronicotinic acid by density functional theory and ab initio Hartree-Fock calculations
(ELSEVIER SCIENCE BV, 2008)
In this work, the Fourier transform Raman and Fourier transform infrared spectra of 2-chloronicotinic acid (2-CNA) are recorded in the solid phase. The molecular geometry, vibrational frequencies, infrared intensities and ...
FT-Raman and FT-IR spectral and quantum chemical studies on some flavonoid derivatives: Baicalein and Naringenin
(JOHN WILEY & SONS LTD, 2009)
In this study, the experimental and theoretical results on the molecular structures of some flavonoid derivatives (Baicalein and Naringenin) are presented. The FT-IR and FT-Raman spectra of the compounds have been recorded ...
