Search
Now showing items 1-6 of 6
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 ...
Molecular structure and vibrational assignments of hippuric acid: A detailed density functional theoretical study
(PERGAMON-ELSEVIER SCIENCE LTD, 2009)
In this study, the structural properties of hippuric acid (C(9)H(9)NO(3), HA) were studied using density functional theory (DFT) employing B3LYP exchange correlation. The geometry of the molecule was fully optimized at ...
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)) ...
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 ...
Experimental and theoretical FT-IR and FT-Raman spectroscopic analysis of N1-methyl-2-chloroaniline
(WILEY-BLACKWELL, 2009)
In this work, the experimental and theoretical vibrational spectra of N1-methyl-2-chloroaniline (C7H8NCl) were studied. FT-IR and FT-Raman spectra of the title molecule in the liquid phase were recorded in the region ...
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 ...
