Conformational analysis of 2-chloro-2-fluoroacetaldehyde and calculated transition state structures of nucleophilic addition reactions.

G. Frenking; K. F. Köhler; M. T. Reetz

doi:10.1016/S0040-4020(01)89421-7

Conformational analysis of 2-chloro-2-fluoroacetaldehyde and calculated transition state structures of nucleophilic addition reactions.

G. Frenking, K. F. Köhler, M. T. Reetz

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Abstract

The rotational profiles and conformational minima of 2-chloro-2-fluoroacetaldehyde 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 the potential energy hypersurface. The transition state structures for the addition of CN^- to 2-chloro-2-fluoroacetaldehyde have been calculated to predict theoretically the π-facial stereoselection.

Original language	English
Pages (from-to)	11197-11204
Number of pages	8
Journal	Tetrahedron
Volume	50
Issue number	38
DOIs	https://doi.org/10.1016/S0040-4020(01)89421-7
State	Published - 1994
Externally published	Yes

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title = "Conformational analysis of 2-chloro-2-fluoroacetaldehyde and calculated transition state structures of nucleophilic addition reactions.",

abstract = "The rotational profiles and conformational minima of 2-chloro-2-fluoroacetaldehyde 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 the potential energy hypersurface. The transition state structures for the addition of CN- to 2-chloro-2-fluoroacetaldehyde have been calculated to predict theoretically the π-facial stereoselection.",

author = "G. Frenking and K{\"o}hler, {K. F.} and Reetz, {M. T.}",

year = "1994",

doi = "10.1016/S0040-4020(01)89421-7",

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volume = "50",

pages = "11197--11204",

journal = "Tetrahedron",

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T1 - Conformational analysis of 2-chloro-2-fluoroacetaldehyde and calculated transition state structures of nucleophilic addition reactions.

AU - Frenking, G.

AU - Köhler, K. F.

AU - Reetz, M. T.

PY - 1994

Y1 - 1994

N2 - The rotational profiles and conformational minima of 2-chloro-2-fluoroacetaldehyde 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 the potential energy hypersurface. The transition state structures for the addition of CN- to 2-chloro-2-fluoroacetaldehyde have been calculated to predict theoretically the π-facial stereoselection.

AB - The rotational profiles and conformational minima of 2-chloro-2-fluoroacetaldehyde 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 the potential energy hypersurface. The transition state structures for the addition of CN- to 2-chloro-2-fluoroacetaldehyde have been calculated to predict theoretically the π-facial stereoselection.

UR - http://www.scopus.com/inward/record.url?scp=0028131521&partnerID=8YFLogxK

U2 - 10.1016/S0040-4020(01)89421-7

DO - 10.1016/S0040-4020(01)89421-7

M3 - 文章

AN - SCOPUS:0028131521

SN - 0040-4020

VL - 50

SP - 11197

EP - 11204

JO - Tetrahedron

JF - Tetrahedron

IS - 38

ER -

Conformational analysis of 2-chloro-2-fluoroacetaldehyde and calculated transition state structures of nucleophilic addition reactions.

Abstract

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