Ab initio study on the photoisomers of a nitro-substituted spiropyran

Autor:	Grazia Cottone, Gianfranco La Manna, S. L. Fornili, Rosina Noto
Rok vydání:	2000
Předmět:	Spiropyran Dipole chemistry.chemical_compound Chemistry Computational chemistry Ab initio Nitro General Physics and Astronomy Molecular orbital Atomic charge Open form Physical and Theoretical Chemistry
Zdroj:	Scopus-Elsevier
ISSN:	0009-2614
DOI:	10.1016/s0009-2614(00)00095-6
Popis:	Structural and spectroscopic properties of the photoisomers of a nitro-substituted spiropyran have been investigated by performing ab initio molecular orbital (MO) calculations both in vacuo and in hexafluoro-2-propanol solution. Full geometry optimisation of the closed form and of the transoid conformations of the open form has been carried out. Dipole moments of both photoisomers have been determined, the ratio of which agrees with recent experimental results. Net atomic charges have also been determined according to three different approaches.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8923845d950fad931bcda2c6da8ce384 https://doi.org/10.1016/s0009-2614(00)00095-6 Zobrazit plný text záznamu Full Text from ScienceDirect