Theoretical investigations on the weak nonbonded CS···CH2 interactions: Chalcogen-bonded complexes with singlet carbene as an electron donor

✍ Scribed by Qiang Zhao; Dacheng Feng; Youmin Sun; Jingcheng Hao; Zhengting Cai

• Book ID: 104577091
• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 159 KB
• Volume: 111
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.22928

✦ Synopsis

Abstract

In this article, we explored the noncovalent bonding interactions between OCS, SCS, F~2~CS, Cl~2~CS, and singlet carbene. Six chalcogen‐bonded complexes were obtained. It is found that all the vibrational frequencies of CS bond presented a red shift character. Interaction energy, topology property of the electron density and its Laplacian, and the donor–acceptor interaction have been investigated. All these results show that there exists a weak nonbonded interaction between the chalcogen bond donor and CH~2~. An energy decomposition analysis was performed to disclose that the electrostatic interaction is the main stabilized factor in these nonbonded complexes. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011