Title of article :
Theoretical molecular structures for weakly bound complexes HX⋯·SO3 (X=F, Cl, Br): ab initio and DFT calculations
Author/Authors :
Choo، نويسنده , , Jaebum and Kim، نويسنده , , Sunghwan and Kwon، نويسنده , , Younghi، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2002
Pages :
9
From page :
121
To page :
129
Abstract :
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.
Journal title :
Chemical Physics Letters
Serial Year :
2002
Journal title :
Chemical Physics Letters
Record number :
1780842
Link To Document :
بازگشت