dc.contributor.author | Kaya, Savas | |
dc.contributor.author | de Farias, Robson Fernandes | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:39:37Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:39:37Z | |
dc.date.issued | 2018 | |
dc.identifier.issn | 0009-2614 | |
dc.identifier.issn | 1873-4448 | |
dc.identifier.uri | https://dx.doi.org/10.1016/j.cplett.2017.11.015 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/6557 | |
dc.description | WOS: 000418590200029 | en_US |
dc.description.abstract | In the present work, absolute hydration enthalpies are calculated from ion absolute hardness for a series of +1 and -1 ions. The calculated values are compared with those previously reported (Housecroft, 2017) [2] and relationships between V-m(-1/3) and absolute hardness are stablished. The following empirical equations have been derived, for cations and anions, respectively: Delta H-hyd degrees = -(9.645 eta(+) + 245.930) and Delta H-hyd degrees = -(64.601 eta(-) + 12.321). In such equations, eta(+) and eta(-) are the absolute hardness. It is shown that for d block monocations (Cu+, Ag+ and Au+), hydration enthalpy is closely related with Clementi effective nuclear charge by the equation: Delta H-hyd degrees = -(9.645 eta(+) + 245.930) (Z(eff)/(n - 1)), where n is the main quantum number. Furthermore, is shown that a typical VBT parameter (V-m(-1/3)) is related with eta(+) and eta(-) values and so, with the energies of the frontier orbitals, that is, is stablished a direct relationship between a structural parameter available by X-ray data and the energy of atomic/molecular orbitals. (C) 2017 Elsevier B.V. All rights reserved. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | ELSEVIER SCIENCE BV | en_US |
dc.relation.isversionof | 10.1016/j.cplett.2017.11.015 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Hydration enthalpy | en_US |
dc.subject | Volume based thermodynamics | en_US |
dc.subject | Absolute hardness | en_US |
dc.subject | Empirical equation | en_US |
dc.title | Absolute ion hydration enthalpies from absolute hardness and some VBT relationships | en_US |
dc.type | article | en_US |
dc.relation.journal | CHEMICAL PHYSICS LETTERS | en_US |
dc.contributor.department | [Kaya, Savas] Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkey -- [de Farias, Robson Fernandes] Univ Fed Rio Grande do Norte, Cx Postal 1664, BR-59078970 Natal, RN, Brazil | en_US |
dc.identifier.volume | 691 | en_US |
dc.identifier.endpage | 171 | en_US |
dc.identifier.startpage | 169 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |