Computer‐Drawn Molecular Orbitals: An aid for the users of MO‐programs | Zendy

Haselbach E. | Zendy; Schmelzer A. | Zendy

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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.

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