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Host–Guest Interactions in ExBox 4+
Author(s) -
Das Ranjita,
Chattaraj Pratim Kumar
Publication year - 2014
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201402523
Subject(s) - van der waals force , chemistry , non covalent interactions , molecule , interaction energy , azine , decomposition , density functional theory , computational chemistry , binding energy , solvent , ring (chemistry) , chemical physics , crystallography , hydrogen bond , organic chemistry , physics , nuclear physics
The host–guest interaction between poly aromatic hydrocarbon/azine and the newly synthesized ExBox 4+ complex is studied with the help of density functional theory. The solvent‐phase interaction energy is found to decrease with gradual substitution of methine groups (CH) from the six‐membered ring of guest molecules with N atoms in the resultant azine@ExBox 4+ complex. The nature of the binding interaction is studied with the help of newly developed noncovalent interaction (NCI) plot program package along with energy decomposition analysis and charge decomposition analysis. The interactions are mostly π‐type van der Waals interactions.