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.
Address (URL): https://dx.doi.org/10.1016/S0009-2614(02)00552-3