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For all the considered metal ions, a preference for C6<\/jats:sub>H6<\/jats:sub> is observed for dicationic ions whereas the monocationic ions prefer to bind with NH3<\/jats:sub>. Density Functional Theory\u2013Symmetry Adapted Perturbation Theory (DFT\u2010SAPT) analysis has been employed at PBE0AC\/def2\u2010TZVP level on these complexes (closed shell), to understand the various energy terms contributing to binding energy (BE). The DFT\u2010SAPT result shows that for the metal ion complexes with H2<\/jats:sub>O electrostatic component is the major contributor to the BE whereas, for C6<\/jats:sub>H6<\/jats:sub> complexes polarization component is dominant, except in the case of alkali metal ion complexes. However, in case of NH3<\/jats:sub> complexes, electrostatic component is dominant for s\u2010block metal ions, whereas, for the d and p\u2010block metal ion complexes both electrostatic and polarization components are important. The geometry (M+<\/jats:sup>\u2013N and M+<\/jats:sup>\u2013O distance for NH3<\/jats:sub> and H2<\/jats:sub>O complexes respectively, and cation\u2013\u03c0 distance for C6<\/jats:sub>H6<\/jats:sub> complexes) for the alkali and alkaline earth metal ion complexes increases down the group. Natural population analysis performed on NH3<\/jats:sub>, H2<\/jats:sub>O, and C6<\/jats:sub>H6<\/jats:sub> complexes shows that the charge transfer to metal ions is higher in case of C6<\/jats:sub>H6<\/jats:sub> complexes. \u00a9 2016 Wiley Periodicals, Inc.<\/jats:p>","DOI":"10.1002\/jcc.24288","type":"journal-article","created":{"date-parts":[[2016,2,2]],"date-time":"2016-02-02T08:01:35Z","timestamp":1454400095000},"page":"992-1004","source":"Crossref","is-referenced-by-count":17,"title":["Structures and energetics of complexation of metal ions with ammonia, water, and benzene: A computational study"],"prefix":"10.1002","volume":"37","author":[{"given":"Bhaskar","family":"Sharma","sequence":"first","affiliation":[{"name":"Center for Molecular Modelling CSIR\u2010Indian Institute of Chemical Technology Tarnaka, Hyderabad Telangana 500 607 India"}]},{"given":"Y. 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