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Ab initio molecular orbital study of the hydrogen-bonded pyrrole ⃛acetonitrile complex

✍ Scribed by Henri Lumbroso; Giuseppe Concetto Pappalardo

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
500 KB
Volume
18
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The total dipole moments, molecular energies, and π‐electron densities for the linear and orthogonal pyrrole ⃛acetonitrile hydrogen‐bonded complexes were studied in the ab initio valence bond framework using the minimal STO‐3G basis set. That the orthogonal conformation, although slightly less stable than the other, is predominant as observed in carbon tetrachloride, can be explained by its relatively high symmetry number.

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