Prediction on chemoselectivity for selected organocatalytic reactions by the DFT version of the Hückel-defined free valence index-Reference-Cited by-同舟云学术

Prediction on chemoselectivity for selected organocatalytic reactions by the DFT version of the Hückel-defined free valence index

Published:2022 Issue:21 Volume:12 Page:6486-6494
ISSN:2044-4753
Container-title:Catalysis Science & Technology
language:en
Short-container-title:Catal. Sci. Technol.

Author:

Guo Limin¹,Wang Juanjuan²³,Luo Jing¹^ORCID,Shi Qianqian¹,Wei Donghui¹^ORCID,Chen Xuebo¹²^ORCID

Affiliation:

1. College of Chemistry, Institute of Green Catalysis, Zhengzhou University, 100 Science Avenue, Zhengzhou, Henan 450001, China

2. Key Laboratory of Theoretical and Computational Photochemistry of the Ministry of Education, Department of Chemistry, Beijing Normal University, Xin-wai-da-jie No. 19, Beijing 100875, China

3. Key Laboratory of Beam Technology of Ministry of Education, College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, China

Abstract

The DFT version of the Hückel-defined free valence (HFV) index has been suggested and successfully used for predicting the origin of chemoselectivity in the selected organocatalytic reactions.

Funder

National Natural Science Foundation of China

Natural Science Foundation of Henan Province

Key Scientific Research Project of Colleges and Universities in Henan Province

Higher Education Discipline Innovation Project

Science and Technology Innovation Talents in Universities of Henan Province

Zhengzhou University

Publisher

Royal Society of Chemistry (RSC)

Subject

Catalysis

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