Nonlinear optical properties, structural and transition state analyses of ionic liquids: DFT and DFT-D2/D3 studies
Yazarlar (2)
Kürşat Arduç
Sinop Üniversitesi, Türkiye
Sinop Üniversitesi, Türkiye
Prof. Dr. Mustafa KARAKAYA Sinop Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Liquids (Q1) | ||
| Dergi ISSN | 0167-7322 Dergi Bilgileri (2023) | ||
| Dergi Tarandığı Indeksler | SCI | ||
| Makale Dili | Türkçe | Basım Tarihi | 09-2023 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-09-2023 |
| Cilt / Sayı / Sayfa | 386 / 1 / 122489–0 | DOI | 10.1016/j.molliq.2023.122489 |
| Makale Linki | http://dx.doi.org/10.1016/j.molliq.2023.122489 | ||
| UAK Araştırma Alanları |
Optoelektronik
|
||
| Özet |
| This paper includes the structural properties, transition state analysis and NLO properties of the ionic liquids in quantum chemical calculations. Hydrogen bond geometries calculated by B3LYP and ωB97XD approaches have been compared with the crystallographic data in the literature. Transition state analysis have been carried out using Synchronous Transit-Guided Quasi-Newton (STQN) method with QST2 option and Density Functional Theory. Forms according to the positions of the proton on hydrogen bond axes and transition states have been evaluated by relative energy scanning. Interactions between anions and cations in ionic liquids optimizations have been studied by CP approach with D2 and D3 versions of Grimme’s dispersion correction. Electric dipole moments, dipole polarizability, first and second dipole hyper polarizability and important components have been calculated, statically and … |
| Anahtar Kelimeler |
| Density functional theory | Grimme's dispersion correction | Ionic liquids | Nonlinear optical properties |
Science Direct
Nonlinear optical properties, structural and transition state analyses of ionic liquids: DFT and DFT-D2/D3 studies
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 7 |
| Scopus | 9 |
| Google Scholar | 9 |