Literature DB >> 16494460

Which NICS aromaticity index for planar pi rings is best?

Hossein Fallah-Bagher-Shaidaei1, Chaitanya S Wannere, Clémence Corminboeuf, Ralph Puchta, Paul v R Schleyer.   

Abstract

Five increasingly sophisticated aromaticity indexes, based on nucleus-independent chemical shifts (NICS), were evaluated against a uniform set of aromatic stabilization energies (ASE) for 75 mono- and polyheterocyclic five-membered rings. While acceptable statistical correlations were given by all of the NICS methods, the most fundamentally grounded index, NICS(0)pizz (based on the pi contribution to the out-of-plane zz tensor component), performed best statistically (cc=0.980) and in practice. The easily computable NICS(1)zz index is a useful alternative (cc=0.968).

Year:  2006        PMID: 16494460     DOI: 10.1021/ol0529546

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


  57 in total

1.  A new approach for aromaticity criterion based on electrostatic field gradient.

Authors:  Ali Heydar Pakiari; Narges Bagheri
Journal:  J Mol Model       Date:  2010-12-14       Impact factor: 1.810

2.  Stabilization of anti-aromatic and strained five-membered rings with a transition metal.

Authors:  Congqing Zhu; Shunhua Li; Ming Luo; Xiaoxi Zhou; Yufen Niu; Minglian Lin; Jun Zhu; Zexing Cao; Xin Lu; Tingbin Wen; Zhaoxiong Xie; Paul V R Schleyer; Haiping Xia
Journal:  Nat Chem       Date:  2013-06-23       Impact factor: 24.427

3.  A comparative study of the aromaticity of pyrrole, furan, thiophene, and their aza-derivatives.

Authors:  Kalbinur Najmidin; Ablikim Kerim; Paruza Abdirishit; Horigul Kalam; Tursungul Tawar
Journal:  J Mol Model       Date:  2013-05-29       Impact factor: 1.810

4.  Theoretical study of the solvent effect on the aromaticity of benzene: a NICS analysis.

Authors:  Georgia M A Junqueira; Hélio F Dos Santos
Journal:  J Mol Model       Date:  2014-02-25       Impact factor: 1.810

5.  First report of a planar and a quasi-planar Al13+ cluster having localized antiaromatic deltas within an aromatic sea: NICS, ELF, AIM, and AdNDP bonding analysis.

Authors:  Surajit Guin; Sourav Ranjan Ghosh; Atish Dipankar Jana
Journal:  J Mol Model       Date:  2018-11-24       Impact factor: 1.810

6.  Entropy versus aromaticity in the conformational dynamics of aromatic rings.

Authors:  Oleg V Shishkin; Przemyslaw Dopieralski; Irina V Omelchenko; Leonid Gorb; Zdzislaw Latajka; Jerzy Leszczynski
Journal:  J Mol Model       Date:  2012-11-22       Impact factor: 1.810

7.  Theoretical studies on the stability of salts formed by 3-substituted 6-nitraminotetrazines with different cations.

Authors:  Xueli Zhang; Junqing Yang; Xuedong Gong
Journal:  J Mol Model       Date:  2014-11-19       Impact factor: 1.810

8.  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

9.  Theoretical study on the electronic, structural, properties and reactivity of a series of mono-, di-, tri- and tetrachlorothiophenes as well as corresponding radical cation forms as monomers for conducting polymers.

Authors:  Hossein Shirani Il Beigi; Saeed Jameh-Bozorghi
Journal:  Chem Cent J       Date:  2011-03-14       Impact factor: 4.215

10.  Structures and aromaticity of X(2)Y(2)(-) (X = C, Si, Ge and Y = N, P, As) anions.

Authors:  Wen Guo Xu; Yuan Chun Zhang; Shi Xiang Lu; Rui Chun Zhang
Journal:  J Mol Model       Date:  2009-04-22       Impact factor: 1.810

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