NDLI: Probing the imine silylenoid HN=SiNaF and its insertions reaction with R–H (R=F, OH, NH$_{2}$, CH$

Content Provider	Springer Nature Link
Author	Wang, Weihua Li, Ping Tan, Xiaojun Wang, Qiufen Zheng, Gengxiu Bu, Yuxiang
Copyright Year	2008
Abstract	The geometries and isomerization of the imine silylenoid HN=SiNaF as well as its insertion reactions with some R–H molecules have been systematically investigated theoretically, where R=F, OH, NH$_{2}$, and CH$_{3}$, respectively. The barrier heights for the four insertion reactions are 67.7, 115.6, 153.5, and 271.5 kJ/mol at the B3LYP/6-311+G* level of theory, respectively. Here, all the mechanisms of the four reactions are identical to each other, i.e., a stable intermediate has been formed during the insertion reaction. Then, the intermediate could dissociate into the substituted silylene (HN=SiHR) and NaF with a barrier corresponding to their respective dissociation energies. Correspondingly, the reaction energies for the four reactions are 71.8, 95.5, 123.3, and 207.6 kJ/mol, respectively, which are linearly correlated with the calculated barrier heights. Furthermore, the effects of halogen substitutions (F, Cl, and Br) on the reaction activity have also been discussed. As a result, the relative reactivity among the four insertion reactions should be as follows: H–F > H–OH > H–NH$_{2}$ > H–CH$_{3}$.
Starting Page	527
Ending Page	533
Page Count	7
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	19
Issue Number	3
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2008-04-15
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Imine silylenoid (HN=SiNaF) Insertion reaction Density functional theory Theoretical and Computational Chemistry Physical Chemistry Computer Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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