Literature DB >> 24567161

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

Georgia M A Junqueira1, Hélio F Dos Santos.   

Abstract

Nucleus-independent chemical shift (NICS) quantities for benzene-benzene and benzene-water species were obtained and are discussed in gas phase and in solution. Besides standard polarizable continuum model (PCM) calculations, sequential Monte Carlo/quantum mechanics (S-MC/QM) were also performed. Benzene was shown to be slightly more aromatic in condensate phase when we considered the average solvent configuration (ASEC) approach with explicit molecules.

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Year:  2014        PMID： 24567161     DOI： 10.1007/s00894-014-2152-5

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  18 in total

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

Authors:  P von Ragué Schleyer; M Manoharan; Z X Wang; B Kiran; H Jiao; R Puchta; N J van Eikema Hommes
Journal:  Org Lett       Date:  2001-08-09       Impact factor: 6.005

Review 2.  Spherical aromaticity: recent work on fullerenes, polyhedral boranes, and related structures.

Authors:  Zhongfang Chen; R Bruce King
Journal:  Chem Rev       Date:  2005-10       Impact factor: 60.622

3.  Nucleus-independent chemical shifts (NICS) as an aromaticity criterion.

Authors:  Zhongfang Chen; Chaitanya S Wannere; Clémence Corminboeuf; Ralph Puchta; Paul von Ragué Schleyer
Journal:  Chem Rev       Date:  2005-10       Impact factor: 60.622

4.  Sigma and pi contributions to the induced magnetic field: indicators for the mobility of electrons in molecules.

Authors:  Thomas Heine; Rafael Islas; Gabriel Merino
Journal:  J Comput Chem       Date:  2007-01-15       Impact factor: 3.376

5.  A Monte Carlo-quantum mechanics study of the lowest n-pi* and pi-pi* states of uracil in water.

Authors:  Valdemir Ludwig; Kaline Coutinho; Sylvio Canuto
Journal:  Phys Chem Chem Phys       Date:  2007-07-17       Impact factor: 3.676

6.  Which NICS aromaticity index for planar pi rings is best?

Authors:  Hossein Fallah-Bagher-Shaidaei; Chaitanya S Wannere; Clémence Corminboeuf; Ralph Puchta; Paul v R Schleyer
Journal:  Org Lett       Date:  2006-03-02       Impact factor: 6.005

7.  On the performance of some aromaticity indices: a critical assessment using a test set.

Authors:  Ferran Feixas; Eduard Matito; Jordi Poater; Miquel Solà
Journal:  J Comput Chem       Date:  2008-07-30       Impact factor: 3.376

8.  Solvent effects on global reactivity properties for neutral and charged systems using the sequential Monte Carlo quantum mechanics model.

Authors:  Paula Jaramillo; Patricia Pérez; Patricio Fuentealba; Sylvio Canuto; Kaline Coutinho
Journal:  J Phys Chem B       Date:  2009-04-02       Impact factor: 2.991

9.  Electronic changes due to thermal disorder of hydrogen bonds in liquids: pyridine in an aqueous environment.

Authors:  Eudes E Fileti; Kaline Coutinho; Thaciana Malaspina; Sylvio Canuto
Journal:  Phys Rev E Stat Nonlin Soft Matter Phys       Date:  2003-06-18

10.  An insight into the local aromaticities of polycyclic aromatic hydrocarbons and fullerenes.

Authors:  Jordi Poater; Xavier Fradera; Miquel Duran; Miquel Solà
Journal:  Chemistry       Date:  2003-03-03       Impact factor: 5.236
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