Hartree Fock and Density Functional Theory analysis of N-phenyl-1,2-naphthylamine
Yazarlar (3)
Doç. Dr. Meryem Şenay ŞENGÜL DEMİRAK
Tokat Gaziosmanpaşa Üniversitesi, Türkiye
Yozgat Bozok Üniversitesi, Türkiye
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale |
| Dergi Adı | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Dergi ISSN | 1386-1425 Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q2 |
| Makale Dili | İngilizce |
| Basım Tarihi | 10-2013 |
| Cilt No | 114 |
| Sayfalar | 377 / 393 |
| DOI Numarası | 10.1016/j.saa.2013.05.088 |
| Makale Linki | https://www.sciencedirect.com/science/article/pii/S1386142513005817 |
| Özet |
| The energetic properties of N-phenyl-1,2-naphthylamine have been determined using a series of theoretical calculations and their geometries have been optimized using Hartree--Fock (HF) and Density Functional Theory (DFT). The structures have been examined to predict lower-lying energy structure of the title molecule within the considered potential conformations. Structural parameters and energetics, such as total energies with Zero-Point energy corrections, highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies, have been analyzed and compared between the structural isomers. 1-NPN is the most commonly used molecule for many purposes, mainly as the fluorescent probe in binding assays. When compared the two structures, we showed that 2-NPN isomers are energetically more stable than 1-NPN isomers. It is possible that 2-NPN may be favored in ... |
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BM Sürdürülebilir Kalkınma Amaçları
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| Google Scholar | 2 |