Abstract
The energy of trans-aziridine-2-carbonitrile relative to cis-aziridine-2-carbonitrile was determined by carrying out extensive ab initio computations. The coupled cluster technique was used to determine the higher order computations, that includes perturbative estimate of the triple excitations. The electronic energy of the transition structure connecting the two conformers was determined to be 77.15 kJ/mol higher than the cis-isomer.
Recommended Citation
G. S. Tschumper, "Chemically Accurate Conformational Energies for Aziridine-2-Carbonitrile," Journal of Chemical Physics, vol. 114, no. 1, pp. 225 - 230, American Institute of Physics, Jan 2001.
The definitive version is available at https://doi.org/10.1063/1.1329888
Department(s)
Chemistry
Publication Status
Available Access
International Standard Serial Number (ISSN)
0021-9606
Document Type
Article - Journal
Document Version
Final Version
File Type
text
Language(s)
English
Rights
© 2024 American Institute of Physics, All rights reserved.
Publication Date
01 Jan 2001
