Synthesis, molecular structure, spectral analysis and nonlinear optical studies on 4-(4-bromophenyl)-1-tert-butyl-3-methyl-1H-pyrazol-5-amine: A combined experimental and DFT approach
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- 作者：Ö ; mer Tamera ; Barış Seç ; kin Arslanb ; Davut Avcıa ; davci@sakarya.edu.tr" class="auth_mail" title="E-mail the corresponding author ; Mehmet Nebioğlub ; Yusuf Atalaya ; Bü ; nyemin Ç ; oşutc
- 关键词：4-(4-Bromophenyl)-1-tert-butyl-3-methyl-1H-pyrazol-5-amine ; X-ray ; NMR ; FTIR ; DFT ; Nonlinear optics
- 刊名：Journal of Molecular Structure
- 出版年：2016
- 出版时间：15 February 2016
- 年：2016
- 卷：1106
- 期：Complete
- 页码：89-97
- 全文大小：1337 K
文摘
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BPTBMPA was synthesized and fully characterized by X-ray diffraction.
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FT-IR, UV–vis, 1H and 13C NMR spectra were measured.
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DFT calculations were performed by using HSEH1PBE level.
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BPTBMPA exhibits considerable NLO character.
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HOMO-LUMO energy gap is an indicator of molecular charge transfer.