Literature DB >> 23011609

Theoretical study of the solvatochromism of a donor-acceptor bithiophene.

Moisés Elías Domínguez1, Marcos Caroli Rezende, Sebastián Márquez.   

Abstract

The solvation and the solvatochromic behavior of the 5-(methylthio)-5'-nitro-2,2'-bithiophene 1 in diethyl ether, dichloromethane, acetonitrile, methanol and formamide was theoretically investigated with an iterative molecular and quantum mechanics (QM/MM) approach. Calculated longest-wavelength solvatochromic absorption band of 1, obtained as averages of statistically uncorrelated configurations, including the solute and explicit solvent molecules of the first and second solvation layer, were in excellent agreement with the experimental results.

Entities:  

Year:  2012        PMID： 23011609     DOI： 10.1007/s00894-012-1593-y

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


  17 in total

1.  Modeling the structure and absorption spectra of stilbazolium merocyanine in polar and nonpolar solvents using hybrid QM/MM techniques.

Authors:  N Arul Murugan; Jacob Kongsted; Zilvinas Rinkevicius; Kestutis Aidas; Hans Ågren
Journal:  J Phys Chem B       Date:  2010-10-28       Impact factor: 2.991

2.  A new organized media: glycerol:N,N-dimethylformamide mixtures/AOT/n-heptane reversed micelles. The effect of confinement on preferential solvation.

Authors:  Andrés M Durantini; R Dario Falcone; Juana J Silber; N Mariano Correa
Journal:  J Phys Chem B       Date:  2011-04-25       Impact factor: 2.991

3.  Synthesis and characterization of dicyanovinyl-substituted thienylpyrroles as new nonlinear optical chromophores.

Authors:  M Manuela M Raposo; Ana M R C Sousa; G Kirsch; P Cardoso; M Belsley; E de Matos Gomes; A Maurício C Fonseca
Journal:  Org Lett       Date:  2006-08-17       Impact factor: 6.005

4.  Raman and theoretical study of the solvent effects on the sizable intramolecular charge transfer in the push-pull 5-(dimethylamino)-5'-nitro-2,2'-bithiophene.

Authors:  Enrique Ortí; Pedro M Viruela; Rafael Viruela; Franz Effenberger; Víctor Hernandez; Juan T López Navarrete
Journal:  J Phys Chem A       Date:  2005-10-06       Impact factor: 2.781

5.  Asequential Monte Carlo quantum mechanics study of the hydrogen-bond interaction and the solvatochromic shift of the n-pi* transition of acrolein in water.

Authors:  Herbert C Georg; Kaline Coutinho; Sylvio Canuto
Journal:  J Chem Phys       Date:  2005-09-22       Impact factor: 3.488

6.  Solvatochromic shift of phenol blue in water from a combined Car-Parrinello molecular dynamics hybrid quantum mechanics-molecular mechanics and ZINDO approach.

Authors:  N Arul Murugan; Prakash Chandra Jha; Z Rinkevicius; Kenneth Ruud; Hans Agren
Journal:  J Chem Phys       Date:  2010-06-21       Impact factor: 3.488

7.  Comparison between two anionic reverse micelle interfaces: the role of water-surfactant interactions in interfacial properties.

Authors:  Silvina S Quintana; R Dario Falcone; Juana J Silber; N Mariano Correa
Journal:  Chemphyschem       Date:  2011-12-01       Impact factor: 3.102

8.  Demystifying the solvatochromic reversal in Brooker's merocyanine dye.

Authors:  N Arul Murugan; Jacob Kongsted; Zilvinas Rinkevicius; Hans Agren
Journal:  Phys Chem Chem Phys       Date:  2010-12-03       Impact factor: 3.676

9.  Modeling solvatochromism of a quinolinium betaine dye in water solvent using sequential hybrid QM/MM and semicontinuum approach.

Authors:  N Arul Murugan
Journal:  J Phys Chem B       Date:  2011-01-10       Impact factor: 2.991

10.  Solvatochromic shift of donor-acceptor substituted bithiophene in solvents of different polarity: quantum chemical and molecular dynamics simulations.

Authors:  Suci Meng; Jing Ma
Journal:  J Phys Chem B       Date:  2008-03-13       Impact factor: 2.991
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  2 in total

1.  A Monte Carlo-quantum mechanics study of a solvatochromic π* probe.

Authors:  Moisés Domínguez; Marcos Caroli Rezende
Journal:  J Mol Model       Date:  2016-08-24       Impact factor: 1.810

2.  The solvatochromism of phenolate betaines: comparing different cavities of a polarized continuum model.

Authors:  Marcos Caroli Rezende; Moisés Domínguez
Journal:  J Mol Model       Date:  2015-07-30       Impact factor: 1.810
  2 in total

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