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The strain energy of perchlorocyclopropane is small: It might even be negative. A density functional theory study of perhalocycloalkanes
Author(s) -
Mahavadi Madhavi,
Zeiger Dia.,
Naqib Dahlia,
Roux Maria Victoria,
Notario Rafael,
Liebman Joel F.
Publication year - 2003
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/qua.10585
Subject(s) - density functional theory , strain (injury) , surprise , diagonal , chemistry , strain energy , computational chemistry , thermodynamics , physics , mathematics , medicine , psychology , social psychology , geometry , finite element method
The strain energy for the parent, perfluoro‐, and perchlorocycloalkanes (C n X 2 n , X = H, F, and Cl, n = 3–6) is evaluated using a variety of equations (homodesmotic, group increment, and diagonal) and density functional theory calculations [B3P86/6‐311+G(2 df,p )//6‐311G( d )]. Literature trends are reproduced for the fluorinated species. Results, although explained, for chlorinated compounds are still a source of surprise: The strain energy of perchlorocyclopropane is small and may well be negative. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003