Structure and vibrational spectrum of isopropenyl radical, H2CCCH2: AB initio MO study and normal coordinate analysis

Autor:	V.G. Avakyan
Rok vydání:	1990
Předmět:	Chemistry Organic Chemistry Ab initio Structure (category theory) Infrared spectroscopy Molecular orbital theory Bending Vibrational spectrum Analytical Chemistry Inorganic Chemistry Out of plane Propene Crystallography chemistry.chemical_compound Computational chemistry Spectroscopy
Zdroj:	Journal of Molecular Structure. 218:99-104
ISSN:	0022-2860
DOI:	10.1016/0022-2860(90)80250-n
Popis:	The structure of isopropenyl radical has been calculated using ab initio MO theory. It was found that CC bond is longer and CC bond is shorter than those in propene. Vibrational frequencies of isopropenyl radical (CC stretching, HCH bending, CH 2 out of plane wagging, and CCC bending) as determined by the normal coordinate calculation have the lower values than in propene IR spectrum.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::5b3894a528bfea0e1b61d0a96e11c511 https://doi.org/10.1016/0022-2860(90)80250-n Zobrazit plný text záznamu