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Singlet-triplet splittings and barriers to Wolff rearrangement for carbonyl carbenes

Date

Authors

Scott, Anthony

Platz, M

Radom, Leo

Publisher

American Chemical Society

Abstract

High-level ab initio calculations at the G3(MP2)//B3-LYP level have been used to study carbomethoxychlorocarbene and related halogenocarbenes and carbonyl carbenes. Initial calculations at the more accurate W1′ level on the subset CH2, HCCl, HCF, CCl2,

Keywords

Keywords: Singlet-triplet splitting; Chlorine compounds; Ground state; Numerical analysis; Substitution reactions; Organic compounds; carbenoid; carbonyl derivative; article; calculation; chemical modification; chemical reaction; chemical structure; quantum chemist

URI

http://hdl.handle.net/1885/92754

Collections

ANU Research Publications

Source

Journal of the American Chemical Society

Type

Journal article

DOI

10.1021/ja004236e

Restricted until

2037-12-31

Downloads

File

Description

01_Scott_Singlet-triplet_splittings_and_2001.pdf (85.27 KB)