Chemical Activity Studies with Density Functional Theory
Yazarlar (3)
Doç. Dr. Zeynep KELEŞOĞLU Sinop Üniversitesi, Türkiye
Orhan Büyükgüngör
Ondokuz Mayıs Üniversitesi, Türkiye
Ondokuz Mayıs Üniversitesi, Türkiye
Prof. Dr. Cem Cüneyt ERSANLI Sinop Üniversitesi, Türkiye
| Bildiri Türü | Tebliğ/Bildiri | Bildiri Dili | İngilizce |
| Bildiri Alt Türü | Tam Metin Olarak Yayınlanan Tebliğ (Uluslararası Kongre/Sempozyum) | ||
| Bildiri Niteliği | Alanında Hakemli Uluslararası Kongre/Sempozyum | ||
| Kongre Adı | 2nd International Symposium on Innovative Approaches in Scientific Studies (ISAS 2018) | ||
| Kongre Tarihi | 30-11-2018 / 02-12-2018 | ||
| Basıldığı Ülke | Türkiye | Basıldığı Şehir | Samsun |
| Bildiri Linki | https://drive.google.com/uc?id=1JWOds_7aaYPR1XpBd5YZal_sSZvjm44Fexport=download | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
|
||
| Özet |
| Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. DFT has been very popular for survey the electrophilic and nucleophilic nature of the molecules. The local and global chemical chemical descriptions are identify the electrophilic and nucleophilic nature of the studied molecule well. The global chemical descriptors which are the HOMO-LUMO energy, energy gap (ΔE), ionization potential (I), the electron affinity (A), absolute electronegativity (χ), electrophilicity index (w), the absolute hardness (η) and softness (s) determine the chemical reactivity, kinetic stability, softness and hardness stability of the studied molecule. Also, local chemical activity parameters are determined with Fukui function analysis and molecular electrostatic potential. This study includes theoretical studies with DFT method which was given a complete description of the molecular and chemical activity of electrophilic and nucleophilic nature with local & global chemical activity calculations which which cannot be examined by experimental ways. |
| Anahtar Kelimeler |
