Computational evaluation and comparison of some nitramine properties

Peter Politzer*, Nagamani Sukumar, Keerthi Jayasuriya, Shoba Ranganathan

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

43 Citations (Scopus)

Abstract

A computational study of six nitramines, R//1R//2NNO//2, has been carried out with the objective of gaining a better understanding of how the properties of the NNO//2 group are affected by the natures of R//1 and R//2. An ab initio SCF procedure was used, with the initial step being the determination of each molecule's optimized geometry. This was subsequently used to compute its bond orders, dipole moment, and electrostatic potential. In most instances, the NNO//2 portions of the molecules are planar, due to the strong electron-withdrawing effect of the nitro group; the amino-type nitrogen can better respond to this when in a planar configuration.

Original languageEnglish
Pages (from-to)3425-3430
Number of pages6
JournalJournal of the American Chemical Society
Volume110
Issue number11
Publication statusPublished - 1 Jan 1988
Externally publishedYes

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