In:
International Journal of Quantum Chemistry, Wiley, Vol. 95, No. 6 ( 2003-01), p. 784-790
Abstract:
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
Type of Medium:
Online Resource
ISSN:
0020-7608
,
1097-461X
Language:
English
Publisher:
Wiley
Publication Date:
2003
detail.hit.zdb_id:
1475014-4
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