NDLI: The substitution reaction of (CNC)Fe−2N2 with CO

Content Provider	Springer Nature Link
Author	Liu, Hongyan Liu, Shuangshuang Zhang, Xiang
Copyright Year	2013
Abstract	The substitution mechanism of two N2 ligands in (CNC)Fe−2N2 replaced by CO was studied theoretically at the B3LYP/LACVP* level. Both SN1 and SN2 mechanisms were considered. The calculated results for the gas phase suggested that: 1) in SN1 mechanism, N2 elimination, which involves S0-T1 PESs crossing, is the rate control step for both substitution stages. The barrier heights are 9.7 kcal mol−1 and 13.05 kcal mol−1, respectively. 2) In SN2 mechanism, the calculated barrier heights on LS PES are respectively 13.7 and 19.83 kcal mol−1 for the two substitution steps, but S0-T1 PESs crossing lowers the two barriers to 10.7 and 15.7 kcal mol−1, respectively. 3) Inclusion of solvation effect of THF by PCM model, the relative energies of all the key species (including minima, transition states and S0-T1 crossing points) do not have great difference from their gas phase relative energies. Considering that for each substitution step, SN1 barrier heights is slightly smaller than SN2 barrier, SN1 mechanism seems to be slightly preferable to SN2 mechanism. Figure The substitution mechanism of two N2 ligands in (CNC)Fe−2N2 replaced by CO was studied theoretically at the B3LYP/LACVP* level. S0-T1-S0 PES crossing is important to both SN1andSN2 mechanisms
Starting Page	2625
Ending Page	2633
Page Count	9
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	19
Issue Number	6
e-ISSN	09485023
Language	English
Publisher	Springer-Verlag
Publisher Date	2013-03-17
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Barrier heights (CNC)Fe−2N2 CO N2 ligands SN2 mechanism S0-T1 PESs crossing Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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