Literature DB >> 11483036

Dissected nucleus-independent chemical shift analysis of pi-aromaticity and antiaromaticity.

P von Ragué Schleyer1, M Manoharan, Z X Wang, B Kiran, H Jiao, R Puchta, N J van Eikema Hommes.   

Abstract

[structure: see text] Analysis of the basic pi-aromatic (benzene) and antiaromatic (cyclobutadiene) systems by dissected nucleus-independent chemical shifts (NICS) shows the contrasting diatropic and paratropic effects, but also reveals subtleties and unexpected details.

Entities:  

Year:  2001        PMID： 11483036

Source DB:  PubMed          Journal:  Org Lett        ISSN： 1523-7052            Impact factor:   6.005


  31 in total

1.  Ab initio molecular orbital and density functional studies on the ring-opening reaction of oxetene.

Authors:  S Jayaprakash; Jebakumar Jeevanandam; K Subramani
Journal:  J Mol Model       Date:  2014-11-05       Impact factor: 1.810

2.  Structures and magnetic properties of mono-doped fullerenes C59Xn and C59X(6mn)m (X=Bm, N+, P+, As+, Si): isoelectronic analogues of C60 and C60(6m).

Authors:  Haijun Jiao; Zhongfang Chen; Andreas Hirsch; Walter Thiel
Journal:  J Mol Model       Date:  2003-01-16       Impact factor: 1.810

3.  Theoretical studies on all-metal binuclear sandwich-like complexes M2(η 4-E 4) 2 (M=Al, Ga, In; E=Sb, Bi).

Authors:  Congzhi Wang; Xiuhui Zhang; Jian Lu; Qianshu Li
Journal:  J Mol Model       Date:  2012-02-16       Impact factor: 1.810

4.  A MP2 and DFT study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take into consideration?

Authors:  Daniela Josa; Angeles Peña-Gallego; Jesús Rodríguez-Otero; Enrique M Cabaleiro-Lago
Journal:  J Mol Model       Date:  2010-09-02       Impact factor: 1.810

5.  Theoretical study of the oxidation mechanisms of thiophene initiated by hydroxyl radicals.

Authors:  Abolfazl Shiroudi; Michael S Deleuze
Journal:  J Mol Model       Date:  2015-11-03       Impact factor: 1.810

6.  Aromatic C20F20 cage and its endohedral complexes X@C20F20 (X = H-, F-, Cl-, Br-, H, He).

Authors:  Cai-Yun Zhang; Hai-Shun Wu; Haijun Jiao
Journal:  J Mol Model       Date:  2007-01-26       Impact factor: 1.810

7.  A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole.

Authors:  Angeles Peña-Gallego; Jesús Rodríguez-Otero; Enrique M Cabaleiro-Lago
Journal:  J Mol Model       Date:  2011-05-20       Impact factor: 1.810

8.  Aromaticity of graphene nanoflakes in a new way: fragment analysis by combination of the nucleus-independent chemical shifts and the anisotropy of current induced density.

Authors:  Qing Li; Chun-Min Li; Hong-Liang Xu; Zhong-Min Su
Journal:  J Mol Model       Date:  2017-07-19       Impact factor: 1.810

9.  Density functional studies of the stepwise substitution of pyridine, pyridazine, pyrimidine, pyrazine, and 1,3,5-triazine with BCO.

Authors:  Xiao-Fang Qin; Feng Wang; Hai-Shun Wu
Journal:  J Mol Model       Date:  2014-01-26       Impact factor: 1.810

10.  Nucleus-independent chemical shift criterion for aromaticity in π-extended tetraoxa[8]circulenes.

Authors:  Gleb V Baryshnikov; Boris F Minaev; Michael Pittelkow; Christian B Nielsen; Roberto Salcedo
Journal:  J Mol Model       Date:  2012-10-14       Impact factor: 1.810
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