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BOND DISTORTIONS IN THE RADICAL IONS OF SOME DOUBLE‐LAYER NON‐BENZENOID PHANES
Author(s) -
Kataoka Masahiro
Publication year - 1997
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/(sici)1099-1395(199702)10:2<85::aid-poc861>3.0.co;2-e
Subject(s) - chemistry , ion , symmetry (geometry) , double bond , bond length , crystallography , radical ion , computational chemistry , group (periodic table) , crystal structure , polymer chemistry , organic chemistry , geometry , mathematics
The C—C bond distortions in the radical cations and anions of double‐layer heptalenophane, cyclopent[ cd ]azulenophane, cyclopenta[ ef ]heptalenophane, dicyclohepta[ cd, gh ]pentalenophane and dicyclopenta[ ef, kl ]heptalenophane are examined by use of the symmetry rule and the semiempirical Pariser–Parr–Pople‐type SCF MO method. It is predicted that the radical cation and anion of heptalenophane should suffer in‐phase and out‐of‐phase bond alternations, the molecular symmetry being reduced from D 2 h to C 2 h and D 2 , respectively. In contrast, the other radical ions are expected not to undergo any bond distortions, retaining the full molecular symmetry group. This difference is explained in terms of pseudo Jahn‐Teller effect. © 1997 by John Wiley & Sons, Ltd.