Substituent effects on gas-phase homolytic Fe-N bond energies of m -G-C6 H4 NHFe(CO)2 (η5 -C5 H5 ) and m -G-C6 H4 N(COMe)Fe(CO)2 (η5 -C5 H5 ) studied using density functional theory methods-Reference-Cited by-同舟云学术

Substituent effects on gas-phase homolytic Fe-N bond energies of m -G-C6 H4 NHFe(CO)2 (η5 -C5 H5 ) and m -G-C6 H4 N(COMe)Fe(CO)2 (η5 -C5 H5 ) studied using density functional theory methods

Published:2017-11-05 Issue:4 Volume:31 Page:e3782
ISSN:0894-3230
Container-title:Journal of Physical Organic Chemistry
language:en
Short-container-title:J Phys Org Chem

Author:

Zeng Qing¹²^ORCID,Li Zucheng³^ORCID,Wang Yi-Bo⁴

Affiliation:

1. School of Chinese Pharmacy; Beijing University of Chinese Medicine; Beijing China

2. The State Key Laboratory of Elemento-Organic Chemistry; Nankai University; Tianjin China

3. Department of Geological Sciences; University of Saskatchewan; Saskatoon SK Canada

4. Key Laboratory of Guizhou High Performance Computational Chemistry; Guizhou University; Guiyang Guizhou China

Funder

National Natural Science Foundation of China

Publisher

Wiley

Subject

Organic Chemistry,Physical and Theoretical Chemistry

Reference68 articles.

1. Details of Potential Energy Surfaces Involving C-C Bond Activation: Reactions of Fe+, Co+, and Ni+ with Acetone

2. Coordination Chemistry and Mechanisms of Metal-Catalyzed CC-Coupling Reactions. 10. Ligand Dissociation in Rhodium-Catalyzed Hydroformylation: A Theoretical Study

3. First Bond Dissociation Energy of M(CO)6 (M = Cr, Mo, W ) Revisited: The Performance of Density Functional Theory and the Influence of Relativistic Effects

4. Basis Set Effects in Density Functional Calculations on the Metal−Ligand and Metal−Metal Bonds of Cr(CO)5−CO and (CO)5Mn−Mn(CO)5

5. Density Functionals for Inorganometallic and Organometallic Chemistry

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