Premium
Noncovalent Complexes of the Noble‐Gas Atoms: Analyzing the Transition from Physical to Chemical Interactions
Author(s) -
Borocci Stefano,
Grandinetti Felice,
Sanico,
Antoniotti Paola,
Nunzi Francesca
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26010
Subject(s) - non covalent interactions , chemical physics , noble gas , chemistry , polarization (electrochemistry) , chemical bond , character (mathematics) , computational chemistry , molecule , hydrogen bond , organic chemistry , geometry , mathematics
The bonding character of the noncovalent complexes of the noble‐gas (Ng) atoms ranges from nearly purely dispersive contacts to interactions featuring appreciable contributions of induction and charge transfer. In this study, we discuss a new quantitative index that seems peculiarly informative about these diverse bonding situations. This index was termed as the degree of polarization (DoP) of Ng, as it measures, in essence, the Ng polarization promoted by the binding partner. The definition of the DoP(Ng) relies on the analysis of the local electron energy density H ( r ), and its physical meaning was best appreciated by studying also the charge‐displacement function and the molecular electrostatic potential of the investigated benchmark species, that include nearly 60 Ngs complexes of different bonding character. The DoP(Ng) appears of general applicability, and is also positively correlated with other bonding character indices. © 2019 Wiley Periodicals, Inc.