Ab initio conformational study of 2,2′:5′,2″-terthiophene

Autor:	Maurizio Ciofalo, Gianfranco La Manna
Rok vydání:	1996
Předmět:	Maxima and minima Crystallography chemistry.chemical_compound Terthiophene Chemistry Computational chemistry Ab initio General Physics and Astronomy Physical and Theoretical Chemistry Energy minimization Conformational isomerism Basis set
Zdroj:	Chemical Physics Letters. 263:73-78
ISSN:	0009-2614
Popis:	The conformers of 2,2′:5′,2″-terthiophene were determined through ab initio MO full geometry optimization with a 6-31G * basis set. Different minima were found corresponding to twisted anti, anti, syn, anti and syn, syn structures. An estimate of the interconversion rate between conformers was performed.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::dcceec5615b6534388a0ab4ede3489fe https://doi.org/10.1016/s0009-2614(96)01166-9 Zobrazit plný text záznamu Full Text from ScienceDirect