Theoretical Study on the Weak-interaction of Thiophene-Na Charge Transfer Complex with Density Functional Theory

Abstract

Abstract: Geometric parameters of three Na thiophene complexes(A, B, C) and the ground state bonding energy Δ Ehave been determined at the B3LYP/6-311+G ^* level in this paper. The results have indicated that there are two energy minimum points on the potential energy surface which correspond to two stable structures(Aand C) and geometry Bdoes not exist. Of the two structures, the geometry Acorresponds to the ground state in which R (Na-S)=0.407 nm and ∠CSC=91°, structure Cwith R (Na-S) of 0.825 nm and ∠CSCof 91° is energetically higher than structure Aby 78.0 kJ/mol. For structure A, 3s orbital of Na atom directly interacts with Π_{5⁶ bonding of the thiophene molecule, resulting in a new weak interaction organometallic complex with Cs symmetry. For the structure C, 3 s orbital of Na mainly interacts with the two Catoms apart from Satom in thiophene, forming a new Π_{6⁷ bonding derived from original Π_{5⁶ bonding of thiophene, but the structure Chas C_2v symmetry. There is also a slight geometry deformation of thiophene molecule plane for structure Ain which the Sis slightly apart from cyclic Cplane. The bonding energies Δ Eaccurately calculated using by MP2, MP3, MP4 and B3LYPmethods with 6-311+G ^* and 6-311++G ^*^* basis sets for the ground state structure Afall within 8.3-10.9 kJ/mol.}}}

Key words: Na-thiophene complex, ab initio, B3LYP, Binding energy, Intermolecular weak interaction

CLC Number:

O641

TrendMD:

ZHANG Chong, BU Yu-Xiang . Theoretical Study on the Weak-interaction of Thiophene-Na Charge Transfer Complex with Density Functional Theory[J]. Chem. J. Chinese Universities, 2001, 22(9): 1521.

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Theoretical Study on the Weak-interaction of Thiophene-Na Charge Transfer Complex with Density Functional Theory

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