Planar tetracoordinate carbons in cyclic hydrocarbons

被引:73
作者
Perez, N
Heine, T
Barthel, R
Seifert, G
Vela, A
Mendez-Rojas, MA
Merino, G
机构
[1] Univ Las Amer Puebla, Dept Quim & Biol, Puebla 72820, Mexico
[2] Ctr Invest & Estudios Avanzados, Dept Quim, Mexico City 07000, DF, Mexico
[3] Tech Univ Dresden, Inst Phys Chem & Elektrochem, D-01062 Dresden, Germany
关键词
D O I
10.1021/ol050170m
中图分类号
O62 [有机化学];
学科分类号
070303 ; 081704 ;
摘要
[GRAPHICS] A series of cyclic hydrocarbons containing a planar tetracoordinate carbon atom is proposed. To rationalize the electronic factors contributing to the stability of these molecules, an analysis of the molecular orbitals and the induced magnetic field is presented.
引用
收藏
页码:1509 / 1512
页数:4
相关论文
共 46 条
[1]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[2]   Tetracoordinated planar carbon in pentaatomic molecules [J].
Boldyrev, AI ;
Simons, J .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, 120 (31) :7967-7972
[3]   Beyond classical stoichiometry: Experiment and theory [J].
Boldyrev, AI ;
Wang, LS .
JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (48) :10759-10775
[4]   EFFICIENT DIFFUSE FUNCTION-AUGMENTED BASIS SETS FOR ANION CALCULATIONS. III. THE 3-21+G BASIS SET FOR FIRST-ROW ELEMENTS, LI-F [J].
CLARK, T ;
CHANDRASEKHAR, J ;
SPITZNAGEL, GW ;
SCHLEYER, PV .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (03) :294-301
[5]   STABILIZATION OF PLANAR TETRACOORDINATE CARBON [J].
COLLINS, JB ;
DILL, JD ;
JEMMIS, ED ;
APELOIG, Y ;
SCHLEYER, PV ;
SEEGER, R ;
POPLE, JA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (18) :5419-5427
[6]   Induced magnetic fields in aromatic [n]-annulenes -: interpretation of NICS tensor components [J].
Corminboeuf, C ;
Heine, T ;
Seifert, G ;
Schleyer, PV ;
Weber, J .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2004, 6 (02) :273-276
[7]  
ESTEVES PM, COMMUNICATION
[8]  
FRISCH MJ, 2003, GAUSSIAN03 GAUSSIAN
[9]   THE PATH OF CHEMICAL-REACTIONS - THE IRC APPROACH [J].
FUKUI, K .
ACCOUNTS OF CHEMICAL RESEARCH, 1981, 14 (12) :363-368
[10]   OPTIMIZATION OF GAUSSIAN-TYPE BASIS-SETS FOR LOCAL SPIN-DENSITY FUNCTIONAL CALCULATIONS .1. BORON THROUGH NEON, OPTIMIZATION TECHNIQUE AND VALIDATION [J].
GODBOUT, N ;
SALAHUB, DR ;
ANDZELM, J ;
WIMMER, E .
CANADIAN JOURNAL OF CHEMISTRY, 1992, 70 (02) :560-571