Addressing the stereochemistry of complex organic molecules by density functional theory-NMR: vannusal B in retrospective.
Addressing the stereochemistry of complex organic molecules by density functional theory-NMR: vannusal B in retrospective.
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通过密度函数理论-NMR：Vannusal B的复杂有机分子的立体化学来回顾性。
DOI：
10.1021/ja201108a
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发表时间：
2011-04-20
影响因子：
15
通讯作者：
Bagno, Alessandro
中科院分区：
文献类型：
--
作者：
Saielli, Giacomo;Nicolaou, K. C.;Ortiz, Adrian;Zhang, Hongjun;Bagno, Alessandro
We have employed DFT protocols to calculate the NMR properties of the vannusals, a class of natural products whose structures have been the subject of recent investigations. The originally assigned structure of vannusal B was revised after a long synthetic journey which generated a series of closely related diastereomers. In this work we show how DFT calculations based on density functionals and basis sets designed for the prediction of NMR spectra (M06/pcS-2 level of theory) can be used to reproduce the observed parameters, thereby offering to the synthetic chemist a useful tool to discard or accept putative structures of unknown organic molecules.
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影响因子：
15
作者：
Nicolaou, K. C.;Ortiz, Adrian;Zhang, Hongjun;Guella, Graziano
通讯作者：
Guella, Graziano
影响因子：
5.5
作者：
Jensen, Frank
通讯作者：
Jensen, Frank
影响因子：
16.6
作者：
Nicolaou, K. C.;Zhang, Hongjun;Dagneau, Philippe
通讯作者：
Dagneau, Philippe
影响因子：
3.6
作者：
Bagno, Alessandro;Rastrelli, Federico;Saielli, Giacomo
通讯作者：
Saielli, Giacomo
影响因子：
16.6
作者：
Nicolaou, K. C.;Zhang, Hongjun;Ortiz, Adrian
通讯作者：
Ortiz, Adrian