Ab-initio studies of structural features not easily amenable to experiment: 10. Correlation between thermal reactivity and equilibrium structure of tricyclo [3.1.0.02,4] hexane

Autor:	L. Van Den Enden, J. N. Scarsdale, Herman J. Geise, Lothar Schäfer, C. Van Alsenoy
Rok vydání:	1981
Předmět:	Hexane chemistry.chemical_compound Chemistry Computational chemistry Organic Chemistry Drug Discovery Thermal Ab initio Structure (category theory) Relaxation (physics) Reactivity (chemistry) Biochemistry Basis set
Zdroj:	Tetrahedron Letters. 22:147-150
ISSN:	0040-4039
DOI:	10.1016/0040-4039(81)80172-4
Popis:	The equilibrium structure of tricyclo [3.1.0.0 2,4 ] hexane is computed by ab-initio methods in the 4-21G basis set with complete geometry relaxation. A correlation with thermal reactivity and with effects found in 13 C-nmr is discussed.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::36cc50884ff87e703b918a3adbfb6d9e https://doi.org/10.1016/0040-4039(81)80172-4 Zobrazit plný text záznamu