Geometry at the aliphatic tertiary carbon atom: computational and experimental test of the Walsh rule

Number of the records: 1

SYSNO ASEP	0100786
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Ostatní články
Title	Geometry at the aliphatic tertiary carbon atom: computational and experimental test of the Walsh rule
Title	Geometrické parametry u terciárního alifatického uhlíkového atomu: výpočetní a experimentální test Walshova pravidla
Author(s)	Böhm, S. (CZ) Exner, Otto (UOCHB-X)
Source Title	Acta Crystallographica Section B-Structural Science. - : WILEY-BLACKWELL - ISSN 0108-7681 Roč. 860, - (2004), s. 103-107
Number of pages	5 s.
Language	eng - English
Country	DK - Denmark
Keywords	electrostatic theory ; inductive effect
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	LN00A032 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
CEZ	AV0Z4055905 - UOCHB-X
Annotation	The geometrical parameters of 2-substituted 2-methylpropanes and 1-substituted bicyclo[2.2.2]octanes were calculated at the B3LYP/6-311+G(d,p) level and used to test the classical Walsh rule. Substituent increases the proportion of C-atom p-electrons in the bond but the sequence of substituents does not correspond to their electronegativities
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418
Year of Publishing	2005

Number of the records: 1