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A molecular orbital study on the effects of electron correlation on the unique NN bond in nitramines

✍ Scribed by Yuji Kohno; Koji Maekawa; Toshiki Tsuchioka; Takatsugu Hashizume; Akira Imamura

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
455 KB
Volume
214
Category
Article
ISSN
0009-2614

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✦ Synopsis

In order to investigate the influence of electron correlation on the characteristic N-N bond in connection with the impact sensitivity in nitramines, only the N-NO2 bond length of N,Ndimethylnitramine is optimized by the ab initio molecular orbital method to assess the effect of the electron correlation on the N-NO* bond lengths. It is found that a considerable lengthening of the N-NO2 bond appears compared with N-NH1 and C-C bonds. This lengthening of the N-NO* bond is ascribed to the antibonding character of the N-NO2 bond in the LUMO.

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