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RISThe effect of bromination and media on the hydrogen bond strength of pyridinium perchlorate
The effect of bromination on the hydrogen bond strength and vibrational spectra of pyridinum
perchlorate is studied theoretically. All calculations are performed at the B3LYP/6-311++G** level of
theory. The ...
NORMAL COORDINATE ANALYSIS AND VIBRATIONAL ASSIGNMENTS FOR PYRIDINE AND ITS DEUTERATED DERIVATIVES
Pyridine and its derivative compounds have been extensively studied from the spectroscopic point of view, mainly due to its presence in many chemicals of high interest in a variety of biomedical and industrial fields. The ...
PROTON TUNNELING IN PYRIDINE-PYRIDININIUM AND ITS 2-AMINO AND 2-AMINO-4-METHYL DERIVATIVES COMPLEXES
Pyridine and its derivatives have attracted a lot of attention owing to their applications in many areas of chemistry. In particular, they have been used very frequently as proton acceptors in studies involving hydrogen-bonded ...
Normal coordinate analysis of pyridine and its C2v 2H-isotopomers. A new approach
The vibrational spectra of pyridine and its C2v deuterated isotopomers were reconsidered by means of
density functional theory (DFT) methods. The B3LYP level, with 6e311þþG** and cc-pVTZ basis sets, is
used ...
Vibrational spectra, normal coordinate analysis, and hydrogen bond investigation of pyridinium perchlorate
The IR and Raman spectra of pyridine perchlorate salt (PyHClO4) have been recorded in the 4000–300 and 3200–200 cm−1 regions, respectively. The structure and vibrational spectra of pyridine salt have been investigated by ...