羧酸与过渡金属或碳酸盐形成的共轭体系的EHMO计算  

EHMO Calculation for the Conjugate Formed by Carboxylic Acid and Transition Metals or Carbonate

作　　者：张在龙 李永琪 张卉 张国栋 傅惠 靳荣华 

机构地区：[1]中国石油大学理学院,青岛266580

出　　处：《科学技术与工程》2012年第26期6746-6749,共4页Science Technology and Engineering

基　　金：山东省自然科学基金项目(ZR2009EM011)资助

摘　　要：利用扩展休克尔分子轨道(EHMO)法计算了羧酸与金属或碳酸盐形成的共轭体系的电荷密度(ED)、键级(BO)、自由价(FV),研究了从Ca到Zn等金属及其碳酸盐等构成的不同共轭体系对羧酸低温催化脱羧反应难易程度。比较了不同共轭体系对羧酸低温催化脱羧反应活化能的影响。计算结果表明:金属及其碳酸盐促进羧酸脱羧,过渡金属及其碳酸盐更利于低温脱羧反应的进行,尤其以FeCO3催化效果最优,且碳酸盐的催化活性大于金属。Use extended Huckel molecular orbital （EHMO） method to calculate the charge density （ED）, bond order （BO）, free valence （FV） of a carboxylic acid and transition metal or carbonate formation of the conju- gated system, study the degree of difficulty of different conjugated systems composed of Ca to Zn metals and carbon- ate carboxylic acid to low-temperature catalytic decarboxylation reaction, different conjugated system of the activa- tion energy of decarboxylation of carboxylic low-temperature catalytic are presented. The results show that metals and their carbonates for the carboxylic acid decarboxylation, and the transition metal carbonate is more conducive to the conduct of low-temperature decarboxylation, in particular, optimal the FeCO3 catalytic effect, and the catalytic activity of carbonates is greater than the transition metal.

关 键 词：EHMO 共轭体系 过渡金属 碳酸盐催化 脱羧反应 

分 类 号：O627.8[理学—有机化学]