Can aromaticity be described with a single parameter ?: Benzene vs. cyclohexatriene

被引：25

作者：

Alkorta, I ^{[1
]}

Elguero, J ^{[1
]}

机构：

[1] CSIC, Inst Quim Med, E-28006 Madrid, Spain

来源：

NEW JOURNAL OF CHEMISTRY | 1999年 / 23卷 / 09期

关键词：

D O I：

10.1039/a904537f

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The problem of magnetic vs. geometric criteria of aromaticity is approached using NICS/GIAQ/B3LYP/6-31G* calculations on benzene and distorted benzenes, the conclusion being that a relationship exists between these criteria but only for specific subsets.

引用

收藏

页码：951 / 954

页数：4

相关论文

共 55 条

[1] Ab initio hybrid DFT-GIAO calculations of the shielding produced by carbon-carbon bonds and aromatic rings in 1H NMR spectroscopy [J].

Alkorta, I ;

Elguero, J .

NEW JOURNAL OF CHEMISTRY, 1998, 22 (04) :381-385

[2] Tautomerism and the Mills-Nixon-like effect in pyrazoles [J].

Alkorta, I ;

Elguero, J .

STRUCTURAL CHEMISTRY, 1997, 8 (03) :189-195

[3]

Bader RWF., 1990, Atoms in Molecules: A Quantum Theory

[4] Ab initio density functional vs Hartree Fock predictions for the structure of [18]annulene: Evidence for bond localization and diminished ring currents in bicycloannelated [18]annulenes [J].

Baldridge, KK ;

Siegel, JS .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1997, 36 (07) :745-748

[5] BOND ALTERNATION IN TRIANNELATED BENZENES - DISSECTION OF CYCLIC PI FROM MILLS NIXON EFFECTS [J].

BALDRIDGE, KK ;

SIEGEL, JS .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (24) :9583-9587

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

BECKE, AD .

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

[7] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[8] Heteroaromaticity. 13. Bond alternation and its consequences for conjugation energies and other criteria of aromaticity [J].

Bird, CW .

TETRAHEDRON, 1998, 54 (18) :4641-4646

[9] Heteroaromaticity. 12. A group additivity method for the derivation of diamagnetic susceptibility enhancements of aromatic hydrocarbons and azines [J].

Bird, CW .

TETRAHEDRON, 1998, 54 (31) :9089-9094

[10]

BIRD CW, 1985, TETRAHEDRON, V41, P1409, DOI 10.1016/S0040-4020(01)96543-3

← 1 2 3 4 5 6 →