Vibrational spectroscopy of 5-amino-3-methyl-4-isoxazolecarbohydrazide and its N-deuterated isotopologue

Autor:	Stanisław Ryng, Piotr Wojciechowski, Andrzej Regiec, Paulina Płoszaj
Rok vydání:	2014
Předmět:	Chemistry Ab initio Infrared spectroscopy Tautomer symbols.namesake Computational chemistry symbols Physical chemistry Molecule Isotopologue Raman spectroscopy Conformational isomerism Spectroscopy Natural bond orbital
Zdroj:	Vibrational Spectroscopy. 70:125-136
ISSN:	0924-2031
DOI:	10.1016/j.vibspec.2013.11.012
Popis:	Both spectral and structural studies of 5-amino-3-methyl-4-isoxazolecarbohydrazide (HIX) were done and compared to calculated parameters using ab initio DFT methods. A detailed interpretation of the infrared and Raman spectra of title molecule is reported on the basis of the calculated potential energy distribution (PED). The conformational search for possible conformers and tautomers of title compound has been conducted and widely discussed. N-deuterated isotopologue of 5-amino-3-methyl-4-isoxazolecarbohydrazide (HIXD) was synthesized to eliminate disturbing frequencies in carbonyl region of IR and Raman. Besides, N-deutaration enabled the unambiguous assignment some bands to specific vibrations. Moreover, the stability of the 5-amino-3-methyl-4-isoxazolecarbohydrazide arising from hyper conjugative interactions has been studied using natural bond orbital (NBO) analysis.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d5915c6c20ce01ce45b180e0db7350c2 https://doi.org/10.1016/j.vibspec.2013.11.012 Zobrazit plný text záznamu Full Text from ScienceDirect