A study of the molecular conformations and the vibrational, 1H and 13C NMR spectra of the anticancer drug tamoxifen and triphenylethylene
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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 and NMR spectra ; Tamoxifen ; Anticancer drug ; Triphenylethylene ; Tertiary amines
- 刊名：Journal of Molecular Structure
- 出版年：2016
- 出版时间：5 August 2016
- 年：2016
- 卷：1117
- 期：Complete
- 页码：22-29
- 全文大小：937 K
文摘
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The structures of tamoxifen and triphenylethylene were optimized at the DFT B3LYP level.
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The vibrational wavenumbers and NMR chemical shifts were calculated.
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Vibrational and NMR assignments were provided by combined experimental and theoretical data.