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Comparison of experimental and density functional study on the molecular structure, infrared and Raman spectra and vibrational assignments of 6-chloronicotinic acid
(PERGAMON-ELSEVIER SCIENCE LTD, 2008)
The experimental and theoretical study on the structures and vibrations of 6-chloronicotinic acid (6-CNA, C(6)H(4)ClNO(2)) are presented. The Fourier transform infrared spectra (4000-50cm(-1)) and the Fourier transform ...
Infrared and Raman spectrum, molecular structure and theoretical calculation of 3,4-dichlorophenylboronic acid
(ELSEVIER, 2009)
In this work, the experimental and theoretical study on the structures and vibrations of 3,4-dichlorophenylboronic acid (3,4-dcpba, C6H3B(OH)(2)Cl-2) are presented. The Fourier Transform Infrared spectra (4000-400 cm(-1)) ...
Neural network consistent empirical physical formula construction for DFT based nonlinear vibrational spectra intensities of N-(2-methylphenyl) and N-(3-methylphenyl) methanesulfonamides
(ELSEVIER SCIENCE BV, 2011)
Vibrational intensities are both experimentally measured and theoretically estimated important physical quantities which are directly related to distributions of the electric charges in a molecule. In this paper, as a novel ...
The spectroscopic (FT-IR and FT-Raman) and theoretical studies of 5-bromo-salicylic acid
(ELSEVIER SCIENCE BV, 2009)
The experimental and theoretical study on the structures and vibrations of 5-bromo-salicylic acid (5-BrSA, C7H5BrO3) are presented. The Fourier transform infrared spectra (4000-400 cm(-1)) and the Fourier transform Raman ...
Molecular structure and vibrational spectra of 2-amino-5-methyl pyridine and 2-amino-6-methyl pyridine by density functional methods
(ELSEVIER SCIENCE BV, 2008)
The Fourier transform Raman (3500-50 cm(-1)) and Fourier transform infrared (4000-400 cm(-1)) spectra of 2-amino-5-methylpyridine and 2-amino-6-methylpyridine have been measured in solid phase. The Fourier transform gas ...
Neural network consistent empirical physical formula construction for density functional theory based nonlinear vibrational absorbance and intensity of 6-choloronicotinic acid molecule
(PERGAMON-ELSEVIER SCIENCE LTD, 2012)
Being directly related to the electric charge distributions in a molecule, the vibrational spectra intensities are both experimentally and theoretically important physical quantities. However, these intensities are inherently ...
