A study on the aromaticity of [n]phenacenes and [n]helicenes (n=3-9)

被引：13

作者：

Kalam, Horigul ^{[1
]}

Kerim, Ablikim ^{[1
]}

Najmidin, Kalbinur ^{[1
]}

Abdurishit, Paruza ^{[1
]}

Tawar, Tursungul ^{[1
]}

机构：

[1] Xinjiang Univ, Sch Chem & Chem Engn, Urumqi Key Lab Green Catalysis & Synth Technol, Urumqi 830046, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2014年 / 592卷

关键词：

INDEPENDENT CHEMICAL-SHIFTS; GRAPH-THEORETICAL FORMULA; BOND RESONANCE ENERGY; LOCAL AROMATICITY; LONDON DIAMAGNETISM; CONJUGATED SYSTEM; HYDROCARBONS; INDEX; DEFINITION; FULLERENES;

D O I：

10.1016/j.cplett.2013.12.057

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：

We studied the global and local aromaticity of [n]phenacenes and [n]helicenes for n = 3-9 using the topological resonance energy and the magnetic resonance energy methods. The local aromaticity of the individual rings was studied using the bond resonance energy, the circuit resonance energy, and the ring current methods. Our results were compared with the results obtained by others who used the para-delocalization index, the harmonic oscillator model of aromaticity, and the nucleus-independent chemical shift indices. We found that sextet rings in the Clar structure are the main source of aromatic stabilization. Crown Copyright (C) 2014 Published by Elsevier B.V. All rights reserved.

引用

页码：320 / 325

页数：6

共 50 条

[1] Local Aromaticity of [n]acenes, [n]phenacenes, and [n]helicenes (n=1-9)
Portella, G
Poater, J
Bofill, JM
Alemany, P
Solà, M
JOURNAL OF ORGANIC CHEMISTRY, 2005, 70 (07): : 2509 - 2521
[2] Local Aromaticity of [n]acenes, [n]phenacenes, and [n]helicenes (n = 1-9) (vol 70, pg 2509, 2005)
Portella, G
Poater, J
Bofill, JM
Alemany, P
Solà, M
JOURNAL OF ORGANIC CHEMISTRY, 2005, 70 (11): : 4560 - 4560
[3] Aromatic character of [n]helicenes and [n]phenacenes
Schulman, JM
Disch, RL
JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (33): : 6669 - 6672
[4] Collisional reactions of Na-n(+) (n=3-9) with N2O
Tanaka, H
Mizuno, T
Ishizaki, F
Nonose, S
Kondow, T
JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (10): : 4002 - 4007
[5] Structure and vibrations of AlnNn(n=3-9) clusters
Qu, YH
Bian, MF
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2005, 61 (08) : 1877 - 1880
[6] Growth in [n]helicenes
Luksic, Primoz
Pisanski, Tomaz
CROATICA CHEMICA ACTA, 2008, 81 (02) : 247 - 252
[7] Theoretical study of the structures and racemization barriers of [n]helicenes (n=3-6,8)
Grimme, S
Peyerimhoff, SD
CHEMICAL PHYSICS, 1996, 204 (2-3) : 411 - 417
[8] THEORETICAL AB-INITIO STUDY OF NEUTRAL AND CHARGED B3HN (N=3-9) SPECIES - IMPORTANCE OF AROMATICITY IN DETERMINING THE STRUCTURAL PREFERENCES
KORKIN, AA
SCHLEYER, PV
MCKEE, ML
INORGANIC CHEMISTRY, 1995, 34 (04) : 961 - 977
[9] Superconductivity in Sm-doped [n]phenacenes (n=3,4,5)
Artioli, Gianluca A.
Hammerath, Franziska
Mozzati, Maria Cristina
Carretta, Pietro
Corana, Federica
Mannucci, Barbara
Margadonna, Serena
Malavasi, Lorenzo
CHEMICAL COMMUNICATIONS, 2015, 51 (06) : 1092 - 1095
[10] Computational study of medium-sized cumulenethiones H2CnS (n=3-9)
Park, SW
Park, K
Lee, S
Kim, B
CHEMICAL PHYSICS LETTERS, 2000, 326 (5-6) : 530 - 536

← 1 2 3 4 5 →