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Theoretical Study on the Mechanism of Cycloaddition Reaction of Unsaturated Silylene

Author: YuHaiBin
Tutor: LuXiuHui
School: Jinan University
Course: Applied Chemistry
Keywords: Unsaturated Silylene Cycloaddition reaction π bond compound Response mechanism
CLC: O621.25
Type: Master's thesis
Year: 2006
Downloads: 64
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Abstract


Methylene silicon ene, of dimethylmethylene silylene dichloromethylene silicon ene with ethylene, formaldehyde and acetone methylene Silylene and cis, trans - butene cycloaddition reaction theoretical research model , the system they cycloaddition reaction mechanism , designed to explore unsaturated silylene and its derivatives with symmetric and asymmetric π bond compounds cycloaddition reaction of the reaction mechanism . The main research method : MP2 and B3LYP theory of quantum chemistry , respectively , using the Gaussian 98 program , the stationary points on the potential energy surface of the reaction configuration 6-31G * basis set fully parametric optimization for each the energy of the configuration of zero-point energy and CCSD (T) correction by vibration analysis to further confirm the equilibrium geometries and transition state configuration authenticity of the properties of the transition state by intrinsic reaction coordinate (IRC ) calculation determined . Of the methylene Silylene , dimethylmethylene Silylene dichloromethylene silicon ene with ethylene cycloaddition reaction mechanism studies have shown that such reactions common main reaction pathways : (1) reaction the objects are first generated a rich three-membered ring intermediate ; distorted four-membered ring (2) three-membered ring intermediate transition state isomerized ; ( 3 ) four-membered ring intermediate further generate ethylene action disila polycyclic product . Presents a common reaction mechanism in such reactions (see Figure 1 ) : First , an unsaturated Silylenoid 3p empty orbital of the Si atoms in inserted into the π orbitals of ethylene , forming a π → p transmitted and received key , thereby generating a three-membered ring intermediate ; Subsequently, the three-membered ring intermediate C (1) -Si between the π-bond with the C (2)-C (3) between the π orbitals further [ 22 ] cycloaddition effect, resulting in the four-membered ring intermediate generation; four-membered ring intermediate 3p empty orbital of the Si atom and sp lone pair electrons with the ethylene in the C (4) the end π orbitals and C (5) end the anti-bonding π * orbit further role ( see Figure 2) , due to the formation of the π → p and sp → π * annular transmitted and received key , resulting the silicon hetero ring product formation . H-

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CLC: > Mathematical sciences and chemical > Chemistry > Organic Chemistry > Organic Chemistry general issues > Properties of organic compounds > Chemical properties of organic reactions
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