Metal-free homolytic hydrogen activation: a quest through density functional theory computations

Author:

Zhang Chenggen1234,Lv Xiangying56789,Lu Gang1011121314,Wang Zhi-Xiang15161714

Affiliation:

1. Department of Chemistry and Materials Science

2. Langfang Teachers University

3. Langfang 065000

4. People's Republic of China

5. School of Environment

6. Henan Normal University

7. Key Laboratory for Yellow River and Huai River Water Environment and Pollution Control

8. Ministry of Education

9. Henan Key Laboratory for Environmental Pollution Control

10. State Key Laboratory of Structural Chemistry

11. Fujian Institute of Research on the Structure of Matter

12. Chinese Academy of Sciences

13. Fuzhou

14. China

15. School of Chemistry and Chemical Engineering

16. University of the Chinese Academy of Sciences

17. Beijing 100049

Abstract

DFT computations reveal that heavier analogs of 1,3-butadiene could activate H2homolyticallyvia1,4-addition.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Chemistry,Catalysis

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