Experimental, DFT and molecular docking studies on 2-(2-mercaptophenylimino)-4-methyl-2H-chromen-7-ol
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- 作者：Ashok Kumar Singha ; singhaks3@rediffmail.com" class="auth_mail" title="E-mail the corresponding author ; Ravindra Kumar Singhb
- 关键词：Coumarin derivative ; TD-DFT ; Vibrational spectra ; NLO response ; AChE inhibitor
- 刊名：Journal of Molecular Structure
- 出版年：2016
- 出版时间：15 October 2016
- 年：2016
- 卷：1122
- 期：Complete
- 页码：318-323
- 全文大小：1327 K
文摘
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Experimental FT-IR and FT-Raman wavenumbers are in agreement with theoretical results.
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TD-DFT calculation shows that major electronic excitations arise from π → π* transitions.
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Computed first static hyperpolarizability (β0) of 8.58 × 10−30 esu indicates NLO response.
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Docking results shows title molecule to be a potential AChE inhibitor.