A combined experimental (XRD, FT-IR, UV-VIS and NMR) and theoretical (NBO, NLO, local & global chemical activity) studies of methyl 2-((3R, 4R)-3-(naphthalen-1-yl)-4 …
Yazarlar (4)
Zeynep Gültekin
Doç. Dr. Zeynep KELEŞOĞLU Sinop Üniversitesi, Türkiye
Wolfgang Frey
Orhan Büyükgüngör
Sinop Üniversitesi
Sinop Üniversitesi
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q3) | ||
| Makale Dili | – | Basım Tarihi | 01-2020 |
| Cilt / Sayı / Sayfa | 1199 / 0 / 126970–0 | DOI | – |
| Makale Linki | https://www.sciencedirect.com/science/article/pii/S0022286019310610 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| Methyl 2-((3R,4R)-3-(naphthalen-1-yl)-4-(phenylsulfonyl) isoxazolidin-2-yl) acetate (3e) was synthesized and characterized by XRD, FT-IR, UV–Vis and NMR techniques. All theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6-311G(d,p) basis set. Theoretical calculations help to obtain detailed information about local & global chemical activities, molecular and chemical properties which are reveal the electrophilic and nucleophilic nature. Accordingly, global (FMOs, hardness & softness parameters) and local (MEP, FF, net charges) chemical activity descriptors were examined. To determine the non-linear optical behaviours of title compound; the total dipole moment, mean polarizability and first-order hyperpolarizability values have been examined. |
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