Pnicogen bond interaction between PF2Y (Y = –C☰N, –N☰C) with NH3, CH3OH, H2O, and HF molecules View Full Text


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Article Info

DATE

2017-12

AUTHORS

Eslam Abroushan, Abedien Zabaradsti, Saeed Farhadi, Ahmad Abodolmaleki

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. More... »

PAGES

1843-1851

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s11224-017-0968-1

DOI

http://dx.doi.org/10.1007/s11224-017-0968-1

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1085592407


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