Theoretical Study On The Reaction Trimethylsilyl With Trifluoromethyl And Methyl Radicals

Silane and methyl silane is considered to be chemical vapor deposition and semiconductor materials, an important raw material preparation to study the kinetics associated with the mechanism of the preparation process of the semiconductor will have important guiding significance. For the CX₃ + SiH (CH₃) 3 (X = H, F) reaction, due to the limitations of laboratory equipment, only in the lower temperature range studied.In this paper, the use of Gaussian 03 the package is like, from the field, select the appropriate the methods for CX₃ + SiH (CH₃) 3 (X = H, F) for micro-control of the kinetic theory research. In MP2/6-31+G(d,p) the calculation of the system of response, the product and the style, energy and vibration. by the frequency of stationary as a jumping-off place in response, then coordinates (irc) method of calculating the lowest possible energy a path, further single one of them on energy level and the mc qcisd, and thus gain more accurate information. For CX₃ (X = H, F) and three of the methyl silane response, identified five practical responses. in response to the base, response, and the enthalpy is constant and determine rates of the main, proceeded to respond to the microscopic response mechanisms for it. Use POLYRATE 9.7 and over 200–500 and temperature range to the response rate constant changes in temperature of the laws, and is no experimental data rate of constant temperature range forecast for the theory and in the above reaction ch3 f the place of active response from the h and electrostatic analysis.Through the path of reaction to the stability of the geometric structures optimized, and simple vibration frequency to analyze and with the experimental data in a very good method for calculating, verifying and the group set of reliability. By the reaction system possible reactions of the base, reaction response to the rate of enthalpy and constant analysis and silicon hydrogen bond of hydrogen the response to the main channel of reaction and the rest of the secondary reactions. Theory computed response rate of constant value to experiment with them very well. further verify that the interim state model design the logical further verify with the above theory is fit for study CX₃ (X = H, F) and three of the methyl silane response the reaction of the microcosmic kinetics and mechanisms. Static analysis, Trimethylsilyl Si–H extraction of hydrogen than C–H extraction of hydrogen reaction channel more likely to happen, CF₃ than CH₃ to the Si - H of the extraction of hydrogen respond more likely to happen.