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RISNORMAL COORDINATE ANALYSIS AND VIBRATIONAL ASSIGNMENTS FOR PYRIDINE AND ITS DEUTERATED DERIVATIVES
of pyridine and its derivatives have been considered by several groups [1-13] and many discrepancies have been reported.
The aim of the present work is a new normal coordinate analysis based on the B3LYP/6-311++G** calculation to shed light...
Vibrational assignment of calcium acetylacetonate
The geometry of calcium acetylacetonate, Ca(acac)2, has been optimized at the B3LYP level, using 6-311G* and 6-311++G** basis sets. The vibrational frequencies and potential energy distribution (PED) of the internal ...
Conformational analysis, structure, and normal coordinate analysis of vibrational spectra of hexafluoroacetone. A density functional theory study
calculated at the B3LYP and B2PLYP levels of theory. The calculated frequencies and the Raman and IR intensities were compared with the experimental results. In addition, a normal coordinate analysis was also done by using the normal mode eigenvectors...
Normal coordinate analysis of pyridine and its C2v 2H-isotopomers. A new approach
and calculations of harmonic vibrational wavenumbers. Furthermore,
the anharmonic vibrational wavenumbers were also calculated at the B3LYP/6-311þþG** level. The
calculated internal coordinates were used to perform complete normal coordinate analysis...
Vibrational spectra, normal coordinate analysis, and hydrogen bond investigation of pyridinium perchlorate
orbital (NBO) analysis. A normal coordinate analysis was performed by using the internal coordinates calculated at the B3LYP/6-311G(3df,p) level for the vibrational normal modes of the titled compound...