Literature DB >> 27553303

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

Moisés Domínguez1,2, Marcos Caroli Rezende3,4.   

Abstract

The solvation and the solvatochromic behavior of 5-(dimethylamino)-5'-nitro-2,2'-bithiophene 1, the basis of a π* scale of solvent polarities, was investigated theoretically in toluene, dichloromethane, methanol and formamide with a Monte Carlo and quantum mechanics (QM/MM) iterative approach. The calculated transition energies of the solvatochromic band of 1, obtained as averages of statistically uncorrelated configurations, including the solute and explicit solvent molecules of the first solvation layer, besides showing good agreement with the experimental transitions, reproduced very well the positive solvatochromism of this probe in various solvents.

Entities:  

Keywords:  Bithiophene dye; QM/MM simulation; Solvation; Solvatochromism

Year:  2016        PMID： 27553303     DOI： 10.1007/s00894-016-3083-0

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


  34 in total

1.  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

2.  Preferential solvation and behavior of solvatochromic indicators in mixtures of an ionic liquid with some molecular solvents.

Authors:  Hadi Salari; Mohammad Khodadadi-Moghaddam; Ali Reza Harifi-Mood; Mohammad Reza Gholami
Journal:  J Phys Chem B       Date:  2010-07-29       Impact factor: 2.991

3.  Use of a solvatochromic probe for study of solvation in ternary solvent mixture.

Authors:  Narayan Ray; Sanjib Bagchi
Journal:  J Phys Chem A       Date:  2005-01-13       Impact factor: 2.781

4.  Electronic spectroscopic study of solvation of a ketocyanine dye in ternary solvent mixtures.

Authors:  Angshuman Maitra; Sanjib Bagchi
Journal:  J Phys Chem B       Date:  2008-07-17       Impact factor: 2.991

5.  A fluorogenic probe for SNAP-tagged plasma membrane proteins based on the solvatochromic molecule Nile Red.

Authors:  Efthymia Prifti; Luc Reymond; Miwa Umebayashi; Ruud Hovius; Howard Riezman; Kai Johnsson
Journal:  ACS Chem Biol       Date:  2014-01-29       Impact factor: 5.100

6.  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

7.  Carbonyl-twisted 6-acyl-2-dialkylaminonaphthalenes as solvent acidity sensors.

Authors:  Amy M Green; Hannah R Naughton; Zachariah B Nealy; Robert D Pike; Christopher J Abelt
Journal:  J Org Chem       Date:  2012-08-21       Impact factor: 4.354

8.  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

9.  Local solvent acidities in β-cyclodextrin complexes with PRODAN derivatives.

Authors:  Hannah R Naughton; Christopher J Abelt
Journal:  J Phys Chem B       Date:  2013-03-20       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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