Graph-theoretical re-interpretation of NICS values for polycyclic aromatic hydrocarbons: Naphthalene and azulene

被引：42

作者：

Aihara, J ^{[1
]}

Oe, S

机构：

[1] Shizuoka Univ, Dept Chem, Fac Sci, Shizuoka 4228529, Japan

[2] Univ Shizuoka, Ctr Instrumental Anal, Shizuoka 4228529, Japan

来源：

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN | 2003年 / 76卷 / 07期

关键词：

INDEPENDENT CHEMICAL-SHIFTS; RESONANCE ENERGIES; CONJUGATED SYSTEM; ORBITALS; FORMULA;

D O I：

10.1246/bcsj.76.1363

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Even for the simplest polycyclic aromatic hydrocarbons. such as naphthalene and azulene, the nucleus-independent chemical shift (NICS) calculated at a ring center does not always represent local aromaticity. NICS reflects currents induced in many cyclic paths in a pi-system.

引用

页码：1363 / 1364

页数：2

共 13 条

[1] BOND RESONANCE ENERGY AND VERIFICATION OF THE ISOLATED PENTAGON RULE
AIHARA, J
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (14) : 4130 - 4136
[2] Bond resonance energies of polycyclic benzenoid and non-benzenoid hydrocarbons
Aihara, J
[J]. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1996, (10): : 2185 - 2195
[3] UNIFIED THEORY OF AROMATICITY AND LONDON DIAMAGNETISM
AIHARA, J
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1981, 103 (19) : 5704 - 5706
[4] GENERAL GRAPH-THEORETICAL FORMULA FOR THE LONDON SUSCEPTIBILITY OF A CYCLIC CONJUGATED SYSTEM WITH HIGHLY DEGENERATE ORBITALS
AIHARA, J
HORIKAWA, T
[J]. CHEMICAL PHYSICS LETTERS, 1983, 95 (06) : 561 - 563
[5] GRAPH-THEORETICAL FORMULA FOR RING CURRENTS INDUCED IN A POLYCYCLIC CONJUGATED SYSTEM
AIHARA, J
HORIKAWA, T
[J]. BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1983, 56 (06) : 1853 - 1854
[6] Nucleus-independent chemical shifts and local aromaticities in large polycyclic aromatic hydrocarbons
Aihara, J
[J]. CHEMICAL PHYSICS LETTERS, 2002, 365 (1-2) : 34 - 39
[7] MAGNETOTROPISM OF BIPHENYLENE AND RELATED HYDROCARBONS - A CIRCUIT CURRENT ANALYSIS
AIHARA, J
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (02) : 298 - 302
[8] NEW DEFINITION OF DEWAR-TYPE RESONANCE ENERGIES
AIHARA, J
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (10) : 2750 - 2758
[9] Glukhovtsev M.N., 1994, Aromaticity and Antiaromaticity: Electronic and Structural Aspects
[10] GRAPH THEORY AND MOLECULAR-ORBITALS .19. NONPARAMETRIC RESONANCE ENERGIES OF ARBITRARY CONJUGATED SYSTEMS
GUTMAN, I
MILUN, M
TRINAJSTIC, N
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (06) : 1692 - 1704

← 1 2 →