IR-induced photorotamerization of propanal and 3-chloropropanal in low-temperature matrices. Ab initio optimization of conformer geometries, and calculation of torsional barrier heights

Autor:	Timo Lotta, Markku Räsänen, V.P. Gupta, Juhani Murto, Antero Aspiala
Rok vydání:	1984
Předmět:	Computational chemistry Chemistry Ab initio quantum chemistry methods Ab initio General Physics and Astronomy Physical and Theoretical Chemistry Conformational isomerism
Zdroj:	Chemical Physics. 90:291-300
ISSN:	0301-0104
DOI:	10.1016/0301-0104(84)85326-4
Popis:	Propanal and 3-chloropropanal have been studied in solid Ar and N2 matrices. A fast IR-induced cis → gauche process was found for propanal, whereas the reverse process occurred in the dark upon warming the matrices. A very fast process was found for 3-chloropropanal in Ar; in N2 it was 60 times slower. The reverse process occurred upon warming in the dark also for this compound. Ab initio calculations were carried out for both compounds at the 4–31G level, and the results were used in interpreting the experimental results. Geometries of the conformers were fully optimized and torsional potential-energy barrier heights calculated.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::9c3438c7778bccf3963bfee2ab154e03 https://doi.org/10.1016/0301-0104(84)85326-4 Zobrazit plný text záznamu