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Computer‐Drawn Molecular Orbitals: An aid for the users of MO‐programs
Author(s) -
Haselbach E.,
Schmelzer A.
Publication year - 1971
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19710540509
Subject(s) - chemistry , molecular orbital , atomic orbital , representation (politics) , conformational isomerism , computer program , computational chemistry , crystallography , molecule , physics , programming language , quantum mechanics , computer science , organic chemistry , electron , politics , political science , law
A computer program is described, which generates a simplified pictorial representation of computed molecular orbitals. As examples, the highest occupied MO's of the two C 8 ‐rotamers of the cyclopropylcarbinylcation (C 4 H 7 + ), of pyridine and of barrelene (bicyclo[2.2.2]octatriene) are given.