FTIR and Raman spectra and fundamental frequencies of biomolecule: 5-Methyluracil (thymine)

FT-IR, FT-Raman spectra, NBO, HOMO-LUMO and thermodynamic functions of 4-chloro-3-nitrobenzaldehyde based on ab initio HF and DFT calculations.

Fourier transform Raman spectrum and ab initio and density functional computations of the vibrational spectrum, molecular geometry, atomic charges and some molecular properties of the anticarcinogenic drug 5‐fluorouracil

Theoretical investigation on the molecular structure, Infrared, Raman and NMR spectra of para-halogen benzenesulfonamides, 4-X-C6H4SO2NH2 (X = Cl, Br or F)

Controlled nanomorphology of PCDTBT–fullerene blends via polymer end-group functionalization for high efficiency organic solar cells

Vibrational spectra of ortho-, meta- and para-chloroanilines

IR and Raman Spectra, Force Fields, Barrier Heights and Thermodynamic Functions for Isomeric Trifluoromethyl Anilines

Vibrational studies of trifluoromethyl benzene derivatives—III. p-trifluoromethyl aniline

The polarized Raman spectra (50-4000 cm −1 ) and IR spectra (180-4000 cm −) of o-, m- and p-trifluoromethulbenzoyl chlorides were recorded and all the 45 (30a'+15a″) normal modes of vibration were assigned assuming C s symmetry. Consistent assignments for the internal modes of the COCl and CF 3 groups are proposed. Thermodynamic functions were computed and barriers to internal rotations for the COCl and CF 3 tops were determined, using the assigned vibrational frequencies and assumed structural parameters for the three isomers

Vibrational spectra, thermodynamic functions and barriers to internal rotation for isomeric trifluoromethylbenzoyl chlorides

Vibrational studies, barrier height and thermodynamic functions for biomolecules : 5-trifluoromethyl uracil

I. S. Singh

Papers

Vibrational spectra of ortho-, meta- and para-chloroanilines

IR and Raman Spectra, Force Fields, Barrier Heights and Thermodynamic Functions for Isomeric Trifluoromethyl Anilines

Vibrational studies of trifluoromethyl benzene derivatives—III. p-trifluoromethyl aniline

Vibrational spectra, thermodynamic functions and barriers to internal rotation for isomeric trifluoromethylbenzoyl chlorides

Vibrational studies, barrier height and thermodynamic functions for biomolecules : 5-trifluoromethyl uracil