Issue 33, 2014
From the journal:

RSC Advances

Condensed Fukui function predicts innate C–H radical functionalization sites on multi-nitrogen containing fused arenes†

Yuchi Ma,‡a   Jin Liang,‡ab   Dongmei Zhao,b   Yue-Lei Chen,*a   Jingkang Shen*a  and  Bing Xiong*a  

* Corresponding authors

a Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, P. R. China
E-mail: chenyuelei@gmail.com, bxiong@simm.ac.cn

b School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, 103 Wenhua Road, Shenyang 100016, P. R. China

Abstract

The condensed Fukui function could be correlated with the reported innate C–H radical functionalization sites on some heterocycles. This computational method was further extended to predict the innate C–H functionalization sites on multi-nitrogen containing fused arenes, and the calculated results were validated by experimental outcomes.

Graphical abstract: Condensed Fukui function predicts innate C–H radical functionalization sites on multi-nitrogen containing fused arenes

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Article information

DOI
https://doi.org/10.1039/C4RA01853B
Article type
Communication
Submitted
03 Mar 2014
Accepted
24 Mar 2014
First published
25 Mar 2014

RSC Adv., 2014,4, 17262-17264

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Condensed Fukui function predicts innate C–H radical functionalization sites on multi-nitrogen containing fused arenes

Y. Ma, J. Liang, D. Zhao, Y. Chen, J. Shen and B. Xiong, RSC Adv., 2014, 4, 17262 DOI: 10.1039/C4RA01853B

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