期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1108, 期 -, 页码 209-222出版社
ELSEVIER
DOI: 10.1016/j.molstruc.2015.11.079
关键词
1,3-Dipolar cycloaddition reaction; ( plus or -)Alpha-pinene; Isoxazole derivatives; X-ray analysis; Density Functional Theory (DFT)
资金
- Amasya University Scientific Research Foundation [FMB-BAP-035, FMB-BAP-054]
In this paper, the alpha-pinene isoxazole derivatives (3a-b-c, 4a-b) were synthesized via 1,3-dipolar cycloaddition and characterized with FT-IR, H-1 NMR, C-13 NMR and GC MS. Isoxazole (C21H23NO) compound (4a) 6,6,7a,-trimethyl-3-(naphthalen-2-yl)-3a,4,5,6,7,7a-hexahydro-5,7-methanobenzo[d] was characterized by X-ray single crystal diffraction technique. The compound crystallizes in the monoclinic space group P 2(1)2(1)2(1), with Z = 4. The molecular geometry of the compound was optimized by applying Density Functional Theory (DFT/B3LYP) method with 6-31G(d,p) and 6-311 + G(d,p) basis sets in the ground state and geometric parameters were compared with the X-ray analysis results of the structure. Results of the experimental FT-IR and NMR spectral analysis were examined in order to determine the compliance with vibrational frequencies, H-1 NMR and C-13 NMR chemical shifts values by using the Gauge-Independent Atomic Orbital (GIAO) method calculated over the optimized structure. Besides molecular electrostatic potential (MEP), frontier molecular orbitals (FMOs), some global reactivity descriptors, thermodynamic properties, non-linear optical (NLO) behaviour and Mulliken charge analysis of the (4a) compound were computed with the same method in gas phase, theoretically. (C) 2015 Elsevier B.V. All rights reserved.
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