화학공학소재연구정보센터
Chemical Physics Letters, Vol.645, 32-37, 2016
An ab initio study on cationic chalcogen bond interactions between F3-nHnS+ (n=0-2) and nitrogen bases
The cationic chalcogen bond interactions between F3-nHnS' (n = 0-2) and different nitrogen bases are studied at the MP2/aug-cc-pVTZ level of theory. The nitrogen bases include the sp bases NCH, NCF, NCCl, NCCN, NCCH3, NCOH and N-2, and the spa bases NH3, NH2F, NH2Cl, NH2CN, NH2CH3 and NH2OH. The interaction energies for these complexes vary between -6.17 and -53.16 kcal/mol, while the S N distances are in the range of 2.049-2.778 angstrom. Topological properties and natural bond orbital analyses are performed in order to provide the origin of the cationic chalcogen bonds. (C) 2015 Elsevier B.V. All rights reserved.