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Theoretical description of aromaticity in superphane cages
Author(s) -
Mireles N.,
Salcedo R.,
Sansores L. E.,
Martínez A.
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/1097-461x(2000)80:2<258::aid-qua20>3.0.co;2-x
Subject(s) - aromaticity , antiaromaticity , ring (chemistry) , atomic orbital , homo/lumo , chemistry , character (mathematics) , computational chemistry , gaussian , transformation (genetics) , gauge (firearms) , crystallography , molecular physics , chemical physics , physics , materials science , molecule , quantum mechanics , geometry , organic chemistry , mathematics , biochemistry , gene , electron , metallurgy
We study the family of superphanes that are formed by two rings with bridges connecting the carbon atoms in neighboring ring, which result in the shape of a cage. We have considered from 3 to 7 member rings. The superphanes are charged so as to make them aromatic or antiaromatic. All calculations were done with the Gaussian 94 code at the B3LYP/6‐31G** level. In all cases the geometry was optimized. The magnetic properties were also calculated at this level using the continuous set of gauge transformation method. The form of the lowest unoccupied and highest occupied molecular orbitals (LUMO and HOMO) indicate that they should show the transannular phenomena. NICS are reported and used to analyze the aromatic character. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 80: 258–263, 2000