Experimental charge density and topological properties of 3-(tert-butyloxycarbonylamino)bicyclo[.1.1.1]pentanecarboxylic acid

Citation
P. Luger et al., Experimental charge density and topological properties of 3-(tert-butyloxycarbonylamino)bicyclo[.1.1.1]pentanecarboxylic acid, J CHEM S P2, (10), 2001, pp. 1956-1960
Citations number
21
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
ISSN journal
1472-779X → ACNP
Issue
10
Year of publication
2001
Pages
1956 - 1960
Database
ISI
SICI code
1472-779X(200110):10<1956:ECDATP>2.0.ZU;2-8
Abstract
The experimental charge density of a bicyclo[1.1.1]pentane cage derivative has been determined by X-ray diffraction at 110 K using conventional MoK al pha radiation and the CCD-area detection technique. A topological analysis using the AIM formalism yields quantitative bond topological des tors on al l covalent bonds, allowing estimate of the corresponding bond strengths. Th e absence of a, bond critical point between the bridgehead nuclei was confi rmed; instead, a (3,+3) cage critical point r(c) was localized with rho (r( c)) = 0.68(2) e Angstrom (-3), in close agreement with earlier theoretical calculations.