Magnetic resonance energies of heterocyclic conjugated molecules

被引：35

作者：

Aihara, Juin-ichi ^{[1
]}

Kanno, Hideaki

Ishida, Toshimasa

机构：

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

[2] Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2007年 / 111卷 / 36期

关键词：

D O I：

10.1021/jp0733567

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Magnetic resonance energy (MRE), derived from ring-current diamagnetic susceptibility, can be interpreted as a kind of aromatic stabilization' energy. For polycyclic conjugated hydrocarbons, this quantity correlates well with topological resonance energy (TRE). MREs for typical heterocyclic conjugated molecules were then calculated and analyzed. It was found that even for heterocycles MIZE highly correlates with TRE. Thus, the MRE concept has been firmly established as a reliable indicator of aromaticity, which mediates magnetic criteria of aromaticity with energetic ones. The conformity of heterocycles to the rule of topological charge stabilization can be checked using not only TRE but also MRE.

引用

页码：8873 / 8876

页数：4

共 53 条

[1] GENERALIZED GRAPH-THEORETICAL FORMULA FOR LONDON DIAMAGNETISM [J].

AIHARA, J .

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1981, 54 (04) :1245-1246

[2] Aromaticity of C32 fullerene isomers and the 2(N+1)2 rule [J].

Aihara, J ;

Kanno, H .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2005, 722 (1-3) :111-115

[3] UNIFIED THEORY OF AROMATICITY AND LONDON DIAMAGNETISM [J].

AIHARA, J .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1981, 103 (19) :5704-5706

[4] Magnetic resonance energy and aromaticity of polycyclic aromatic hydrocarbon dianions/dications [J].

Aihara, J .

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 2004, 77 (04) :651-659

[5] Incorrect NICS-based prediction on the aromaticity of the pentalene dication [J].

Aihara, J .

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 2004, 77 (01) :101-102

[6] Graph-theoretical re-interpretation of NICS values for polycyclic aromatic hydrocarbons: Naphthalene and azulene [J].

Aihara, J ;

Oe, S .

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 2003, 76 (07) :1363-1364

[7] Re-interpretation of the 2(N+1)2 rule for polyhedral closed-shell π-systems [J].

Aihara, J .

CHEMICAL PHYSICS LETTERS, 2003, 375 (5-6) :571-575

[8] GENERAL GRAPH-THEORETICAL FORMULA FOR THE LONDON SUSCEPTIBILITY OF A CYCLIC CONJUGATED SYSTEM WITH HIGHLY DEGENERATE ORBITALS [J].

AIHARA, J ;

HORIKAWA, T .

CHEMICAL PHYSICS LETTERS, 1983, 95 (06) :561-563

[9] GRAPH-THEORETICAL FORMULA FOR RING CURRENTS INDUCED IN A POLYCYCLIC CONJUGATED SYSTEM [J].

AIHARA, J ;

HORIKAWA, T .

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1983, 56 (06) :1853-1854

[10] GRAPH-THEORETICAL FORMULATION OF LONDON DIAMAGNETISM [J].

AIHARA, J .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (20) :5913-5917

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