Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

4-1995

Journal or Book Title

Journal of Physical Chemistry

Volume

99

Issue

17

First Page

6548

Last Page

6550

DOI

10.1021/j100017a040

Abstract

MCSCF calculations reveal that diazirinyl anion (1), its conventional Cs structure resulting from deprotonation of diazirine (c-CH2N2), is less stable than its open Czv isomer (2) in which the two nitrogens are no longer bound. The latter species represents a novel type of reactive intermediate, a biradical anion. It is calculated to have a large electron binding energy (0.80 eV) and is an experimentally attractive target. 02 theory has been used to provide the heats of formation of diazomethane and diazirine, two important compounds whose experimental energies are not well established.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry 99 (1995): 6548, doi:10.1021/j100017a040. Copyright 1995 American Chemical Society

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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