Two sources of the decrease of aromaticity:: Bond length alternation and bond elongation.: Part II.: An analysis based on geometry of the singlet and triplet states of 4nπ annulenes:: C4H4, C5H5+, C6H62+, C7H7-, C8H8, C9H9+

被引：42

作者：

Krygowski, TM ^{[1
]}

Cyranski, MK ^{[1
]}

机构：

[1] Univ Warsaw, Dept Chem, PL-02093 Warsaw, Poland

来源：

TETRAHEDRON | 1999年 / 55卷 / 36期

关键词：

aromaticity; annulenes; excited states;

D O I：

10.1016/S0040-4020(99)00629-8

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Triplet states of 4n pi-electron annulenes exhibit partly aromatic character with an increase of aromaticity as the size of the ring increases. Small effects of dearomatisation are due to bond elongation. Singlet states are antiaromatic. their dearomatisation is mostly due to the bond length alternation. Correlation analysis applied to basic indices of aromaticity (delta(H-1). NICS, HOMA and chi) practically shows the lack of any correlation in sub-groups consisting of triplets or singlets. (C) 1999 Elsevier Science Ltd. All rights reserved.

引用

页码：11143 / 11148

页数：6

共 3 条

[1] Aromaticity and Induced Current Study of C8H8( n+2) (n = −6, −4, −2, 0): In the Viewpoint of Huckel’s Rule
M. Monajjemi
Journal of Structural Chemistry, 2019, 60 : 1361 - 1374
[2] Aromaticity and Induced Current Study of C8H8(n+2) (n =-6,-4,-2, 0): In the Viewpoint of Huckel's Rule
Monajjemi, M.
JOURNAL OF STRUCTURAL CHEMISTRY, 2019, 60 (09) : 1361 - 1374
[3] Influences of the substituents on the Cr=C bond in [(OC)5Cr=C(OEt)-para-C6H4X] complexes: quantum Theory of Atoms in Molecules, Energy Decomposition Analysis, and Interacting Quantum Atoms
Ghiasi, Reza
Saraf, Sarvin Hossien
Pasdar, Hoda
MONATSHEFTE FUR CHEMIE, 2018, 149 (12): : 2167 - 2174

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