3 years ago

Pnicogen bond interaction between PF 2 Y (Y = –C☰N, –N☰C) with NH 3 , CH 3 OH, H 2 O, and HF molecules

Ahmad Abodolmaleki, Saeed Farhadi, Eslam Abroushan, Abedien Zabaradsti

Abstract

Ab initio calculations have been carried out at MP2/aug-cc-pVDZ level to investigate the X…PF2Y pnicogen bond interactions (Y = –C☰N, –N☰C; X = NH3, CH3OH, H2O, and HF molecules). Characteristics of X…PF2CN complexes have been compared with X…PF2NC complexes for a specific X molecule. Results are dealing with stronger pnicogen bond interaction in the X…PF2CN systems. For all X…PF2Y complexes, strength of pnicogen bond interaction increased with basicity of X molecules. NBO and AIM methodologies were used to analyze the pnicogen bond interactions in X…PF2Y adducts. Also, energy decomposition analysis (EDA) was carried out on the intermolecular interactions in the X…PF2Y complexes.

Publisher URL: https://link.springer.com/article/10.1007/s11224-017-0968-1

DOI: 10.1007/s11224-017-0968-1

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