dc.contributor.author | Kaya, Savas | |
dc.contributor.author | Kaya, Cemal | |
dc.contributor.author | Islam, Nazmul | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:45:47Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:45:47Z | |
dc.date.issued | 2016 | |
dc.identifier.issn | 2210-271X | |
dc.identifier.issn | 1872-7999 | |
dc.identifier.uri | https://dx.doi.org/10.1016/j.comptc.2016.02.006 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/7403 | |
dc.description | WOS: 000371943900010 | en_US |
dc.description.abstract | In this work, we have attempted to explore whether the nucleophilicity equalization principle can be conceived analogous to the well-established electronegativity, hardness, and electrophilicity equalization principle. Based on our new definitions of hardness and electronegativity and relying upon the geometric mean principle we proposed a new electronic structure principle, namely the nucleophilicity equalization principle. This approach provides a unified and useful procedure to calculate the nucleophilicity of molecules and groups assuming that nucleophilicity equalization principle is operative and justifiably valid. The results shown here indicate a close resemblance between theory and experiment. (C) 2016 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.comptc.2016.02.006 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | A new electronic structure principle | en_US |
dc.subject | Nucleophilicity equalization | en_US |
dc.subject | Hardness equalization | en_US |
dc.subject | Electronegativity equalization | en_US |
dc.subject | Electrophilicity equalization | en_US |
dc.title | The nucleophilicity equalization principle and new algorithms for the evaluation of molecular nucleophilicity | en_US |
dc.type | article | en_US |
dc.relation.journal | COMPUTATIONAL AND THEORETICAL CHEMISTRY | en_US |
dc.contributor.department | [Kaya, Savas -- Kaya, Cemal] Cumhuriyet Univ, Dept Chem, TR-58140 Sivas, Turkey -- [Islam, Nazmul] Dept Basic Sci & Humanities Chem Techno Global Ba, Theoret & Computat Chem Res Lab, Balurghat 733103, D Dinajpur, India | en_US |
dc.identifier.volume | 1080 | en_US |
dc.identifier.endpage | 78 | en_US |
dc.identifier.startpage | 72 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |