Vibrational frequency analysis, FT-IR, DFT and M06-2X studies on tert-Butyl N-(thiophen-2yl)carbamate
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- 作者：Yusuf Serta ; b ; yusufsert1984@gmail.com" class="auth_mail ; L.M. Singerc ; M. Findlaterc ; Hatice Do臒ana ; Ç ; . Ç ; 谋rakd
- 关键词：FT-IR spectra ; HOMO&ndash ; LUMO ; Vibrational study ; Thiophene
- 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
- 出版年：15 July 2014
- 年：2014
- 卷：128
- 期：Complete
- 页码：46-53
- 全文大小：848 K
文摘
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The FT-IR spectrum of the title compound were recorded in solid phase.
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The optimized geometry and vibrational frequencies were calculated for the first time.
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The HOMO–LUMO energies and related molecular properties were evaluated.