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Noble Gas Binding Ability of Metal‐Bipyridine Monocationic Complexes (Metal=Cu, Ag, Au): A Computational Study
Author(s) -
Jana Gourhari,
Saha Ranajit,
Pan Sudip,
Kumar Anand,
Merino Gabriel,
Chattaraj Pratim K.
Publication year - 2016
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201601245
Subject(s) - chemistry , bond dissociation energy , covalent bond , dissociation (chemistry) , binding energy , ionic bonding , enthalpy , metal , crystallography , noble metal , electron density , bipyridine , computational chemistry , ion , electron , thermodynamics , organic chemistry , crystal structure , atomic physics , physics , quantum mechanics
Noble gas (Ng) binding ability of monocationic M‐bipyridine (M=Cu, Ag, Au) complexes is investigated at the MPW1B95/cc‐pVTZ/cc‐pVTZ‐PP level. While the bond dissociation energy, enthalpy change, and free energy change for the dissociation process are computed to assess the efficacy of the Ng binding ability of these complexes, topological analysis of electron density, natural bond orbital, and energy decomposition analyses are carried out to characterize the nature of Ng−M bonds. The range of Ng−M dissociation energy values is within 5.8‐13.7 kcal/mol for Cu, 4.0‐12.0 kcal/mol for Ag, and 5.5‐19.7 kcal/mol for Au complexes with gradual increase in moving from Ar to Rn. For a given Ng, the Ng binding ability is highest for Au followed by Cu and Ag complexes, except for the Ar case. In all the cases, the Kr−Rn dissociation processes from the respective bound complexes are endergonic in nature at room temperature. The interaction between Ng and M centers are supported dominantly by orbital and ionic interactions with almost equal contribution. The partial covalent nature of Ng−M bonds is also reflected in the topological analysis of electron density.