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Bond Characterization of a Unique Thiathiophthene Derivative: Combined Charge Density Study and X-ray Absorption Spectroscopy.

Authors :
Yu-Chun Chuang
Ya-Wen Li
I-Jui Hsu
Gene-Hsiang Lee
Yu Wang
Source :
Inorganic Chemistry. 10/7/2013, Vol. 52 Issue 19, p10958-10967. 10p.
Publication Year :
2013

Abstract

Thiathiophthene (TTP), a planar molecule with two fused heterocyclic five-membered rings and an essentially linear S-S-S bond, is a molecule of great interest due to its unique chemical bondings. To elucidate the remarkable bonding nature, a combined experimental and theoretical study on the electron density distribution of 2,5-dimethyl-3,4-trimethylene-6a-TTP (1) is investigated based on a multipole model through high-resolution X-ray diffraction data experimentally and on the density functional calculations (DFT) theoretically. In addition, S K-edge X-ray absorption spectroscopy (XAS) is measured to verify the chemical bonding concerning the sulfur atoms. The molecule can be firmly described as 10π electron with aromatic character among the eight atoms, S3C5, of the two fused five-membered rings plus three-center four-electron σ character along the S-S-S bond. Such bonding description is verified with the calculated XAS spectrum, where the pre-edge absorption for transitions from S 1s to π* and σ* are located. The three-center four-electron S-S-S σ bond makes the terminal S atoms richer in electron density than the central one. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00201669
Volume :
52
Issue :
19
Database :
Academic Search Index
Journal :
Inorganic Chemistry
Publication Type :
Academic Journal
Accession number :
91703664
Full Text :
https://doi.org/10.1021/ic4010455