The strain energy of perchlorocyclopropane is small: It might even be negative. A density functional theory study of perhalocycloalkanes

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Abstract

The strain energy for the parent, perfluoro-, and perchlorocycloalkanes (CnX2n, 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(2df,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

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