دورية أكاديمية
Synthesis, crystal structure analysis, spectral characterization, quantum chemical calculations, antioxidant and antimicrobial activity of 3-(4-chlorophenyl)-3a,4,7,7a-tetrahydro-4,7-methanobenzo[d]isoxazole
| العنوان: | Synthesis, crystal structure analysis, spectral characterization, quantum chemical calculations, antioxidant and antimicrobial activity of 3-(4-chlorophenyl)-3a,4,7,7a-tetrahydro-4,7-methanobenzo[d]isoxazole |
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| المؤلفون: | Eryilmaz, Serpil, Gul, Melek, Inkaya, Ersin, Idil, Onder, Ozdemir, Namik |
| المساهمون: | Ozdemir, Namik -- 0000-0003-3371-9874, Eryilmaz, Serpil -- 0000-0002-0935-4644, Gul, Melek -- 0000-0002-0037-1202, Eryilmaz, Serpil Amasya Univ, Fac Arts & Sci, Dept Phys, TR-05100 Amasya, Turkey -- Gul, Melek Amasya Univ, Fac Arts & Sci, Dept Chem, TR-05100 Amasya, Turkey -- Inkaya, Ersin Amasya Univ, Cent Res Lab, TR-05100 Amasya, Turkey -- Idil, Onder Amasya Univ, Fac Educ, Dept Presch Educ, TR-05100 Amasya, Turkey -- Ozdemir, Namik Ondokuz Mayis Univ, Fac Educ, Dept Secondary Sch Sci & Math Educ, TR-55139 Samsun, Turkey |
| بيانات النشر: | ELSEVIER SCIENCE BV |
| سنة النشر: | 2016 |
| المجموعة: | Amasya University Institutional Repository (DSpace@Amasya) |
| مصطلحات موضوعية: | Isoxazole, X-ray analysis, Density Functional Theory (DFT), Quantum chemical calculations, Antioxidant-antimicrobial activities |
| الوصف: | WOS: 000381167800025 ; In this paper, 3-(4-chlorophenyl)-3a,4,7,7a-tetrahydro-4,7-methanobenzo[d]isoxazole was synthesized via 1,3 dipolar cycloaddition, characterized by spectroscopic analysis such as FT-IR, H-1 NMR, C-13 NMR, UV-Vis, LC-MS/MS, Elemental Analysis, and X-ray Single Crystal diffraction technique. The Density Functional Theory (DFT/B3LYP) method with 6-311G(d,p) basis set in the ground state was applied for quantum chemical calculations and molecular geometric parameters of the compound were compared with the X-ray analysis results. FT-IR, NMR and UV Vis spectral analysis were analysed to determine the compliance with the vibrational frequencies, H-1 NMR and C-13 NMR chemical shifts and absorption wavelength values. The frontier molecular orbitals (FMOs), some global reactivity descriptors, molecular electrostatic potential (MEP), thermodynamic properties, non-linear optical (NLO) behaviour of the compound were examined with the same method in gas phase, theoretically. Moreover, antioxidant activity was determined with three different methods - DPPH radical scavenging, reducing and metal chelating, antimicrobial activity were carried out with Gram positive, Gram negative and Eukaryote for the title compound. (C) 2016 Elsevier B.V. All rights reserved. ; Amasya University Scientific Research Foundation [FMB-BAP 054/085] ; We gratefully acknowledge the financial support of this work by the Amasya University Scientific Research Foundation (FMB-BAP-054/085). All samples have been identified in the AUMAULAB Central Laboratory in Amasya University, Turkey. Also, the authors acknowledge Scientific and Technological Research Application and Research Center, Sinop University, Turkey, for the use of the Bruker D8 QUEST diffractometer. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| تدمد: | 0022-2860 1872-8014 |
| العلاقة: | JOURNAL OF MOLECULAR STRUCTURE; Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; https://dx.doi.org/10.1016/j.molstruc.2016.05.081Test; https://hdl.handle.net/20.500.12450/1167Test; 1122; 219; 233 |
| DOI: | 10.1016/j.molstruc.2016.05.081 |
| الإتاحة: | https://doi.org/20.500.12450/1167Test https://doi.org/10.1016/j.molstruc.2016.05.081Test https://hdl.handle.net/20.500.12450/1167Test |
| حقوق: | info:eu-repo/semantics/closedAccess |
| رقم الانضمام: | edsbas.D5D6DA93 |
| قاعدة البيانات: | BASE |
| تدمد: | 00222860 18728014 |
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| DOI: | 10.1016/j.molstruc.2016.05.081 |