Theoretical Studies of PCl_3/H_2 Gas Chromatography Mechanism

• 作 者: 王艳丽 马琳 孙仁安
• 机 构: College of Chemistry and Chemical Engineering Liaoning Normal University,College of Chemistry and C
• 出 处: 结构化学
• 发表日期: 2007年04期
• 关键词: QCISD imaginary competing calculating Chromatography intrinsic phosphor coordina

Density functional theory B3LYP method was firstly applied to fully optimize the geometrical configuration of each stable point on PCl3/H2 gas chromatography reaction potential energy surface on the 6-311G** basis set, and single point energy was computed at the QCISD(T)/ 6-311G** level, then the transition state was validated by analyzing the unique imaginary vibration modes of each transition state and calculating intrinsic reaction coordinate (IRC), and the major reaction and competing reaction paths of PCl3/H2 gas chromatography reaction were presented through comparing active energy barrier, and phosphor was finally gained from the reaction of PH and PCl.

Density functional theory B3 was first applied to fully optimize the geometrical configuration of each stable point on PC13 / H2 gas chromatography reaction potential energy surface on the 6-311G ** basis set, and single point energy was computed at the QCISD (T) / 6-311G ** level, then the transition state was validated by analyzing the unique imaginary vibration modes of each transition state and calculating intrinsic reaction coordinate (IRC), and the major reaction and competing reaction paths of PCl3 / H2 gas chromatography reaction were presented through comparing active energy barrier, and phosphor was finally gained from the reaction of PH and PCl.