A comparative study of the vibrational spectra of the anticancer drug melphalan and its fundamental molecules 3-phenylpropionic acid and l-phenylalanine
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- 作者：Hassan M. Badawi ; hbadawi@kfupm.edu.sa" class="auth_mail" title="E-mail the corresponding author ; Ibrahim Khan
- 关键词：Molecular structure ; Vibrational spectra and assignments ; Melphalan ; Anticancer drug ; 3-Phenylpropionic acid ; l-Phenylalanine
- 刊名：Journal of Molecular Structure
- 出版年：2016
- 出版时间：5 April 2016
- 年：2016
- 卷：1109
- 期：Complete
- 页码：171-178
- 全文大小：769 K
文摘
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The structures of Melphalan, 3-phenylpropionic acid and l-phenylalanine were optimized at the DFT B3LYP level.
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The vibrational wavenumbers were calculated.
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20">Vibrational assignments were provided by combining experimental and theoretical data.