Atoms-In-Molecules’ Faces of Chemical Hardness by Conceptual Density Functional Theory
The chemical hardness concept and its realization within the conceptual density functional theory is approached with innovative perspectives, such as the electronegativity and hardness equalization of atoms in molecules connected with the softness kernel, in order to examine the structure–reactivity...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-12-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/24/8825 |
| _version_ | 1797456078952202240 |
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| author | Savas Kaya Mihai V. Putz |
| author_facet | Savas Kaya Mihai V. Putz |
| author_sort | Savas Kaya |
| collection | DOAJ |
| description | The chemical hardness concept and its realization within the conceptual density functional theory is approached with innovative perspectives, such as the electronegativity and hardness equalization of atoms in molecules connected with the softness kernel, in order to examine the structure–reactivity equalization ansatz between the electronic sharing index and the charge transfer either in the additive or geometrical mean picture of bonding. On the other hand, the maximum hardness principle presents a relation with the chemical stability of the hardness concept. In light of the inverse relation between hardness and polarizability, the minimum polarizability principle has been proposed. Additionally, this review includes important applications of the chemical hardness concept to solid-state chemistry. The mentioned applications support the validity of the electronic structure principles regarding chemical hardness and polarizability in solid-state chemistry. |
| first_indexed | 2024-03-09T16:02:14Z |
| format | Article |
| id | doaj.art-679cc8a9f8ee406c9078cec14be12595 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T16:02:14Z |
| publishDate | 2022-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-679cc8a9f8ee406c9078cec14be125952023-11-24T16:58:04ZengMDPI AGMolecules1420-30492022-12-012724882510.3390/molecules27248825Atoms-In-Molecules’ Faces of Chemical Hardness by Conceptual Density Functional TheorySavas Kaya0Mihai V. Putz1Department of Pharmacy, Health Services Vocational School, Sivas Cumhuriyet University, Sivas 58140, TurkeyLaboratory of Computational and Structural Physical-Chemistry for Nanosciences and QSAR, Biology-Chemistry Department, Faculty of Chemistry, Biology, Geography, West University of Timișoara, Pestalozzi Str. No. 16A, RO-300115 Timișoara, RomaniaThe chemical hardness concept and its realization within the conceptual density functional theory is approached with innovative perspectives, such as the electronegativity and hardness equalization of atoms in molecules connected with the softness kernel, in order to examine the structure–reactivity equalization ansatz between the electronic sharing index and the charge transfer either in the additive or geometrical mean picture of bonding. On the other hand, the maximum hardness principle presents a relation with the chemical stability of the hardness concept. In light of the inverse relation between hardness and polarizability, the minimum polarizability principle has been proposed. Additionally, this review includes important applications of the chemical hardness concept to solid-state chemistry. The mentioned applications support the validity of the electronic structure principles regarding chemical hardness and polarizability in solid-state chemistry.https://www.mdpi.com/1420-3049/27/24/8825chemical hardnesschemical reactivity principlesconceptual density functional theorysolid-state chemistry |
| spellingShingle | Savas Kaya Mihai V. Putz Atoms-In-Molecules’ Faces of Chemical Hardness by Conceptual Density Functional Theory Molecules chemical hardness chemical reactivity principles conceptual density functional theory solid-state chemistry |
| title | Atoms-In-Molecules’ Faces of Chemical Hardness by Conceptual Density Functional Theory |
| title_full | Atoms-In-Molecules’ Faces of Chemical Hardness by Conceptual Density Functional Theory |
| title_fullStr | Atoms-In-Molecules’ Faces of Chemical Hardness by Conceptual Density Functional Theory |
| title_full_unstemmed | Atoms-In-Molecules’ Faces of Chemical Hardness by Conceptual Density Functional Theory |
| title_short | Atoms-In-Molecules’ Faces of Chemical Hardness by Conceptual Density Functional Theory |
| title_sort | atoms in molecules faces of chemical hardness by conceptual density functional theory |
| topic | chemical hardness chemical reactivity principles conceptual density functional theory solid-state chemistry |
| url | https://www.mdpi.com/1420-3049/27/24/8825 |
| work_keys_str_mv | AT savaskaya atomsinmoleculesfacesofchemicalhardnessbyconceptualdensityfunctionaltheory AT mihaivputz atomsinmoleculesfacesofchemicalhardnessbyconceptualdensityfunctionaltheory |