Isoxazole derivatives of alpha-pinene isomers: Synthesis, crystal structure, spectroscopic characterization (FT-IR/NMR/GC-MS) and DFT studies
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- 作者：Serpil Eryılmaza ; srpleryilmaz@gmail.com.tr" class="auth_mail" title="E-mail the corresponding author ; serpil.eryilmaz@amasya.edu.tr" class="auth_mail" title="E-mail the corresponding author ; Melek Gü ; lb ; Ersin İnkayac ; Murat Taşd
- 关键词：1 ; 3-Dipolar cycloaddition reaction ; (+ or &minus ; )Alpha-pinene ; Isoxazole derivatives ; X-ray analysis ; Density Functional Theory (DFT)
- 刊名：Journal of Molecular Structure
- 出版年：2016
- 出版时间：15 March 2016
- 年：2016
- 卷：1108
- 期：Complete
- 页码：209-222
- 全文大小：1683 K
文摘
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The alpha-pinene isoxazole derivatives were synthesized via 1,3-dipolar cycloaddition.
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The compound was characterized with FT-IR, 1H NMR, 13C NMR, GC–MS and X-ray single crystal diffraction.
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Density Functional Theory (DFT) method with 6-31G(d,p) and 6-311 + G(d,p) base sets were used for theoretical studies.
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Molecular electrostatic potential (MEP), frontier molecular orbitals (FMOs) analysis were done.
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Non-linear optical (NLO) properties were examined.