Density functional theory study of substituent effects on gas-phase heterolytic Fe-O and Fe-S bond energies ofm-G-C6H4OFe(CO)2(η5-C5H5) andm-G-C6H4SFe(CO)2(η5-C5H5)-Reference-Cited by-同舟云学术

Density functional theory study of substituent effects on gas-phase heterolytic Fe-O and Fe-S bond energies ofm-G-C6H4OFe(CO)2(η5-C5H5) andm-G-C6H4SFe(CO)2(η5-C5H5)

Published:2016-06-23 Issue:1 Volume:30 Page:e3582
ISSN:0894-3230
Container-title:Journal of Physical Organic Chemistry
language:en
Short-container-title:J. Phys. Org. Chem.

Author:

Zeng Qing¹²,Li Zucheng³^ORCID,Wang Yi-Bo⁴,Zhai Huaqiang¹,Liu Bin¹,Tao Ou¹,Dong Ling¹,Guan Jun¹,Zhang Yujie¹

Affiliation:

1. School of Chinese Pharmacy; Beijing University of Chinese Medicine; Beijing 100102 China

2. The State Key Laboratory of Elemento-Organic Chemistry; Nankai University; Tianjin 300071 China

3. Department of Geological Sciences; University of Saskatchewan; 114 Science Place Saskatoon SK S7N 5E2 Canada

4. Key Laboratory of Guizhou High-Performance Computational Chemistry; Guizhou University; Guiyang Guizhou 550025 China

Funder

Major State Basic Research Development Program

Ministry of Science and Technology of China, the State Key Laboratory of Elemento-organic Chemistry

Nankai University, and the Natural Science Foundation of China

Publisher

Wiley

Subject

Organic Chemistry,Physical and Theoretical Chemistry

Reference106 articles.

1. Thermodynamics of Addition of CO, Isocyanide, and H2 to Rh(PR3)2Cl

2. Remote substituent effects on homolytic FeC bond energies of p -G-C6 H4 CH2 Fe(CO)2 (η 5 -C5 H5 ) and p -G-C6 H4 (H)(CN)CFe(CO)2 (η 5 -C5 H5 ) studied by Hartree-Fock and density functional theory methods

3. Hartree-Fock and density functional theory study of remote substituent effects on heterolytic Fe―C bond energies of p -G-C6 H4 CH2 Fe(CO)2 (η5 -C5 H5 ) and p -G-C6 H4 (H)(CN)CFe(CO)2 (η5 -C5 H5 )

4. Remote substituent effects on homolytic Fe-N bond energies of p -G-C6 H4 NHFe(CO)2 (η5 -C5 H5 ) and p -G-C6 H4 (COMe)NFe(CO)2 (η5 -C5 H5 ) studied using Hartree-Fock and density functional theory methods

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2. 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;Journal of Physical Organic Chemistry;2017-11-05

3. Cross-interaction effects of substituents on N -benzylideneanilines conformation: A DFT investigation;Journal of Molecular Structure;2017-08

4. Density functional theory study of substituent effects on gas-phase heterolytic Fe-O and Fe-S bond energies ofm-G-C6H4OFe(CO)2(η5-C5H5) andm-G-C6H4SFe(CO)2(η5-C5H5);Journal of Physical Organic Chemistry;2016-06-23