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Electronic Effects on the Ground-State Rotational Barrier of Polyene Schiff Bases: A Molecular Orbital Study

✍ Scribed by Paizs, Béla; Tajkhorshid, Emadeddin; Suhai, Sándor


Book ID
126254286
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
66 KB
Volume
103
Category
Article
ISSN
0022-3654

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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 correla