Sunghwan Kim - Theoretical molecular structures for weakly bound complexes HX⋯SO3 (X = F, Cl, Br): Ab initio and DFT calculations

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  Publication Details (including relevant citation   information):

  J. Choo, S. Kim,   and Y. Kwon;

  Chemical Physics Letters, 2002, 358,   121.



  The molecular structures of HX⋯SO3 (X = F, Cl, Br)   have been calculated by ab initio and density functional theory   (DFT) methods. Calculations show that they are weakly bound van   der Waals complexes rather than genuine electron donor-acceptor   complexes since they have long intermolecular distances. At the   MP2/6-311++G(3df,3pd) level, the intermolecular bond distances   S⋯F, S⋯Cl, and S⋯Br are computed to be 2.667, 3.112, and 3.230 Å,   respectively, while the angles ∠H-F-S, ∠H-Cl-S, and ∠H-Br-S are   computed to be 108.4°, 87.4°, and 85.6°, respectively.


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