Theoretical Investigations on the Weak Nonbonded C=S•••CH2 Interactions: Chalcogen-Bonded Complexes With Singlet Carbene as an Electron Donor

In this article, we explored the noncovalent bonding interactions between O=C=S, S=C=S, F2C=S, Cl2C=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 CH2. An energy decomposition analysis was performed to disclose that the electrostatic interaction is the main stabilized factor in these nonbonded complexes. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 3881-3887, 2011