Synthesis, crystal structure, spectroscopic characterization and nonlinear optical properties of manganese (II) complex of picolinate: A combined experimental and computational study
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- 作者：Ö ; mer Tamera ; omertamer@sakarya.edu.tr" class="auth_mail" title="E-mail the corresponding author ; Davut Avcıa ; Yusuf Atalaya ; Bü ; nyemin Ç ; oşutb ; Yunus Zorlub ; Mustafa Erkovanc ; Yusuf Yerlid
- 关键词：Picolinic acid ; X-ray diffraction ; Vibrational spectra ; Nonlinear optic ; Density functional theory
- 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：98-107
- 全文大小：1634 K
文摘
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A novel Mn(II) crystal of picolinate was synthesized.
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FT-IR, FT-Raman and UV–vis spectra were measured.
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DFT calculations were performed to support experimental results.
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Mn(II) complex is an excellent candidate for NLO materials.
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Small HOMO-LUMO energy gap is an indicator of molecular charge transfer.