Studies on the singlet and triplet states of unsaturated carbenes

作     者：CAO Yang* TAO Fu-Ming WANG You-Liang, Department of Chemistry, Suzhou University, Suzhou 

作者机构：Department of Chemistry Suzhou University Suzhou 

出 版 物：《Chinese Journal of Chemistry》 (中国化学(英文版))

年 卷 期：1986年第4卷第2期

页      面：168-171页

学科分类：07[理学] 0703[理学-化学] 

主　　题：Studies on the singlet and triplet states of unsaturated carbenes 

摘      要：Quantum chemical calculations and studies have been made on the different spin statesof unsaturated carbenes X2C=C: and X2C=C=C:（X=H, Li, F）. The geometries and relativestabilities of these carbenes with various groups X have been outlined. The ground states of unsaturatedcarbenes are all singlet. The energy splittings between the ground states and first excited states E（1A1-3B1） are generally within the value of 60 kcal/mol and change greatly with the electronegativitiesof groups X, but little with the sizes of the cumulidenes. The equilibrium conformations of1A1and3B1are different.