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

Substituent effects on gas-phase homolytic Fe-O and Fe-S bond energies of m -G-C6 H4 OFe(CO)2 (η5 -C5 H5 ) and m -G-C6 H4 SFe(CO)2 (η5 -C5 H5 ) studied using Hartree-Fock and density functional theory methods

Published:2015-12-01 Issue:4 Volume:29 Page:172-184
ISSN:0894-3230
Container-title:Journal of Physical Organic Chemistry
language:en
Short-container-title:J. Phys. Org. Chem.

Author:

Zeng Qing¹²,Li Zucheng³,Wang Yi-Bo⁴,Zhai Huaqiang¹,Tao Ou¹,Wang Yun¹,Guan Jun¹,Zhang Yuanyuan¹

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

Publisher

Wiley

Subject

Organic Chemistry,Physical and Theoretical Chemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/poc.3514/fullpdf

Reference93 articles.

1. Organometallic thermochemistry. Metal hydrocarbyl, hydride, halide, carbonyl, amide, and alkoxide bond enthalpy relationships and their implications in pentamethylcyclopentadienyl and cyclopentadienyl complexes of zirconium and hafnium

2. 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

3. 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

4. Density Functionals for Inorganometallic and Organometallic Chemistry

5. Density Functionals with Broad Applicability in Chemistry

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