摘要
由于单重态磷烯价电子结构的特别,为了深入研究其反应的特性,本文报道利用计算程序研究单重态磷烯与极性分子硫化氢的脱氢反应在100～1 100 K温度范围和不同大气压条件下的热力学和动力学性质。结果表明反应在高温条件,同时具有热力学(K=6 747．55,1 atm,1 100 K)与动力学优势(k=0．29×10~7s^(-1),1 atm,1 100K),而在温度相同、低压条件下,则更具热力学优势(K=6747．55,1 atm,1 100 K;K=1 349．50,5 atm,1 100 K)。
The thermodynamic and kinetic properties of the dehydrogenation reaction of the singlet phosphinidene with polar molecule hydrogen sulfide under different pressure within the range of 100 ~ 1 100 K have been studied in detail with a computation program in order to understand the reactivity of the singlet phosphinidene, which has special characters of valence electrons, and it is concluded that it has both thermodynamic （K=6 747.55, 1 atm, 1 100 K） and dynamic （k =0. 29 × 10^7s^-1 , 1 atm, 1 100 K） advantages at high temperature, and it is thermodynamically favored under low pressure at the same temperature （K = 6 747.55, 1 atm, 1 100 K; K =1 349. 50, 5 atm, 1 100 K）.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2007年第2期137-140,共4页
Computers and Applied Chemistry
基金
国家自然科学基金项目(20571039)
鲁东大学中青年自然科学基金项目(20062903)
鲁东大学科技创新基金项目资助
关键词
单重态磷烯
脱氢反应
热力学和动力学性质
singlet phosphinidene, dehydrogenation reaction, thermodynamic and kinetic properties
