THE STRUCTURE AND BONDING IN GROUP-IV [1.1.1]PROPELLANES

被引:42
作者
GORDON, MS
NGUYEN, KA
CARROLL, MT
机构
[1] Department of Chemistry, North Dakota State University, Fargo
基金
美国国家科学基金会;
关键词
D O I
10.1016/S0277-5387(00)86102-1
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
The structures of Group IV [1.1.1]propellanes are determined using ab initio all-electron and effective core potential methods. The bonding in these systems is examined using the theory of atoms in molecules and localized molecular orbital analysis. Singlet-triplet splittings are also calculated. Comparisons with the corresponding bicyclopentanes are made. The bonding interaction between the two bridgehead atoms decreases upon descending the group. Further, the similarities in the internuclear bridgehead region between the propellanes and bicyclopentanes increase upon descending the group.
引用
收藏
页码:1247 / 1264
页数:18
相关论文
共 46 条
[1]  
[Anonymous], 1980, J AM CHEM SOC, V102, P3156
[2]  
BACHRACH SM, 1990, J MOL STRUC-THEOCHEM, V204, P131
[3]   TOWARD A THEORY OF CHEMICAL-REACTIVITY BASED ON THE CHARGE-DENSITY [J].
BADER, RFW ;
MACDOUGALL, PJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (24) :6788-6795
[4]   DESCRIPTION OF CONJUGATION AND HYPERCONJUGATION IN TERMS OF ELECTRON DISTRIBUTIONS [J].
BADER, RFW ;
SLEE, TS ;
CREMER, D ;
KRAKA, E .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (15) :5061-5068
[5]   ATOMS IN MOLECULES [J].
BADER, RFW .
ACCOUNTS OF CHEMICAL RESEARCH, 1985, 18 (01) :9-15
[6]   THE CHARACTERIZATION OF ATOMIC INTERACTIONS [J].
BADER, RFW ;
ESSEN, H .
JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (05) :1943-1960
[7]   A TOPOLOGICAL THEORY OF MOLECULAR-STRUCTURE [J].
BADER, RFW ;
NGUYENDANG, TT ;
TAL, Y .
REPORTS ON PROGRESS IN PHYSICS, 1981, 44 (08) :893-948
[8]   BONDED AND NONBONDED CHARGE CONCENTRATIONS AND THEIR RELATION TO MOLECULAR-GEOMETRY AND REACTIVITY [J].
BADER, RFW ;
MACDOUGALL, PJ ;
LAU, CDH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (06) :1594-1605
[9]   QUANTUM-THEORY OF ATOMS IN MOLECULES - DALTON REVISITED [J].
BADER, RFW ;
NGUYENDANG, TT .
ADVANCES IN QUANTUM CHEMISTRY, 1981, 14 :63-124
[10]   THEORETICAL-STUDIES OF 3-MEMBERED RING COMPOUNDS Y2H4X (Y=C, SI, X = CH2, NH, O, SIH2, PH, S) [J].
BOATZ, JA ;
GORDON, MS .
JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (08) :3025-3029