Back to Archived Journals » Reports in Theoretical Chemistry » Volume 1

Relative stabilities of two difluorodiazene isomers: density functional and molecular orbital studies

Authors Jana J

Received 1 March 2012

Accepted for publication 9 April 2012

Published 8 June 2012 Volume 2012:1 Pages 1—10

DOI https://doi.org/10.2147/RTC.S31312

Review by Single anonymous peer review

Peer reviewer comments 2



Jibanananda Jana
Department of Chemistry, Krishnagar Government College, Krishnagar, Nadia, West Bengal, India

Abstract: The N–N bond length in the cis isomer of difluorodiazene is shorter than that in the trans isomer, giving the cis isomer higher stability. The energy partitioning approach identifies the necessary and dictating parameters responsible for the higher N–N bond energy and higher non-bonded F–F interaction energy in the cis isomer. Using density functional theory, the cis isomer is found to have higher chemical hardness and lower softness, and hence, it has higher stability than the trans isomer on the basis of the principle of maximum hardness. Localized molecular orbital study shows that the cis isomer has a higher strength of delocalization of the lone pairs of electrons on the F atoms than does the trans isomer, leading to higher stability of the cis isomer.

Keywords:
cis/trans isomers, difluorodiazene, PMH, energy partitioning, localized molecular orbital, chemical hardness, softness

Creative Commons License © 2012 The Author(s). This work is published and licensed by Dove Medical Press Limited. The full terms of this license are available at https://www.dovepress.com/terms.php and incorporate the Creative Commons Attribution - Non Commercial (unported, v3.0) License. By accessing the work you hereby accept the Terms. Non-commercial uses of the work are permitted without any further permission from Dove Medical Press Limited, provided the work is properly attributed. For permission for commercial use of this work, please see paragraphs 4.2 and 5 of our Terms.