Is borazine aromatic? Unusual parallel behavior between hydrocarbons and corresponding B-N analogues

被引：125

作者：

Kiran, B

Phukan, AK

Jemmis, ED ^{[1
]}

机构：

[1] Univ Leuven, Dept Chem, B-30001 Louvain, Belgium

[2] Univ Hyderabad, Sch Chem, Hyderabad 500046, Andhra Pradesh, India

来源：

INORGANIC CHEMISTRY | 2001年 / 40卷 / 14期

关键词：

D O I：

10.1021/ic001394y

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The variations in aromaticity, stability, and reactivity among benzene, cyclobutadiene, and their BN analogues are analyzed using ab initio MO and density functional theory calculations on protonated and methylated species. <Graphics>

引用

页码：3615 / 3618

页数：4

共 27 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[2] SOLID-STATE BORAZINE - DOES IT DESERVE TO BE ENTITLED INORGANIC BENZENE [J].

BOESE, R ;

MAULITZ, AH ;

STELLBERG, P .

CHEMISCHE BERICHTE, 1994, 127 (10) :1887-1889

[3] ELECTRONIC AND STRUCTURAL-PROPERTIES OF BORAZINE AND RELATED MOLECULES [J].

BOYD, RJ ;

CHOI, SC ;

HALE, CC .

CHEMICAL PHYSICS LETTERS, 1984, 112 (02) :136-141

[4] Gas-phase ion chemistry of borazine, an inorganic analogue of benzene [J].

Chiavarino, B ;

Crestoni, ME ;

Di Marzio, A ;

Fornarini, S ;

Rosi, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1999, 121 (48) :11204-11210

[5] Electrophilic substitution of gaseous borazine [J].

Chiavarino, B ;

Crestoni, ME ;

Fornarini, S .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1999, 121 (11) :2619-2620

[6]

Cotton F.A., 1988, Advanced Inorganic Chemistry

[7] The C4H5+ potential energy surface. Structure, relative energies, and enthalpies of formation of isomers of C4H5+ [J].

Cunje, A ;

Rodriquez, CF ;

Lien, MH ;

Hopkinson, AC .

JOURNAL OF ORGANIC CHEMISTRY, 1996, 61 (16) :5212-5220

[8] RELATIVE AROMATICITY IN HETEROPOLAR INORGANIC ANALOGS OF BENZENE [J].

FINK, WH ;

RICHARDS, JC .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (09) :3393-3398

[9] Ring currents and aromaticity of monocyclic pi-electron systems C6H6, B3N3H6, B3O3H3, C3N3H3, C5H5-, C7H7+, C3N3F3, C6H3F3, and C6F6 [J].

Fowler, PW ;

Steiner, E .

JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (07) :1409-1413

[10]

Frisch M.J., 1995, GAUSSIAN 94

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