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

Abstract

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