CONFORMATIONAL-ANALYSIS OF 2-CHLORO-2-FLUOROACETALDEHYDE AND CALCULATED TRANSITION-STATE STRUCTURES OF NUCLEOPHILIC-ADDITION REACTIONS

Authors
FRENKING G KOHLER KF REETZ MT
Citation
G. Frenking et al., CONFORMATIONAL-ANALYSIS OF 2-CHLORO-2-FLUOROACETALDEHYDE AND CALCULATED TRANSITION-STATE STRUCTURES OF NUCLEOPHILIC-ADDITION REACTIONS, Tetrahedron, 50(38), 1994, pp. 11197-11204
Citations number
16
Categorie Soggetti
Chemistry Inorganic & Nuclear
Journal title
Tetrahedron → ACNP
ISSN journal
00404020
Volume
50
Issue
38
Year of publication
1994
Pages
11197 - 11204
Database
ISI
SICI code
0040-4020(1994)50:38<11197:CO2AC>2.0.ZU;2-L
Abstract
The rotational profiles and conformational minima of 2-chloro-2-fluoro acetaldehyde have been calculated using ab initio methods at the MP2/6 -31G(d)//HF/6-31G(d) level of theory. Two minima could be located on t he potential energy hypersurface. The transition state structures for the addition of CN- to 2-chloro-2-fluoroacetaldehyde have been calcula ted to predict theoretically the pi-facial stereoselection.