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

Ortı́, Enrique; Viruela, Pedro M.; Viruela, Rafael; Effenberger, Franz; Hernández, Vı́ctor; Navarrete, Juan T. López

doi:10.1021/jp052137n

Cited by 28 publications

(25 citation statements)

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“…15,16 Solvent effect on NLO properties was theoretically explored in a few studies. [17][18][19][20][21][22] Theoretically, NLO properties have been mostly calculated in the gas phase but experimentally, NLO properties are studied in condensed phases. The impact of solvent on NLO properties has been proven experimentally.…”

Section: Introductionmentioning

confidence: 99%

Solvent effects on nonlinear optical response of certain tetrammineruthenium(II) complexes of modified 1,10-phenanthrolines

2013

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In this research paper, we have reported solvent effects on nonlinear optical properties of tetrammineruthenium(II) complexes of modified 1,10-phenanthrolines. Polarizability and hyperpolarizability were calculated in the gas phase, benzene ( = 2.3), THF ( = 7.52), dichloromethane ( = 8.93), acetone ( = 21.01), methanol ( = 33.00), acetonitrile ( = 36.64), and water ( = 80.10) using density functional theory. These solvents cover a wide range of polarities. The results of theoretical investigation have shown that nonlinear optical properties significantly increased with the increase of solvent polarity. Solvent strongly affected hyperpolarizability as compared with polarizability. Nonlinear optical properties were also changed by the change of functional. Hyperpolarizability significantly changed with the change of functional as compared with polarizability. The results of this study indicate that like structural modification, polarity of the medium can significantly change the nonlinear optical properties.Résumé : Nous décrivons dans le présent article les effets du solvant sur les propriétés optiques non linéaires de complexes tétraamine ruthénium(II) de 1,10-phénanthrolines modifiées. Nous calculons la polarisabilité et l'hyperpolarisabilité en phase gazeuse, ainsi que dans le benzène ( = 2,3), le THF ( = 7,52), le dichlorométhane ( = 8,93), l'acétone ( = 21,01), le méthanol ( = 33,00), l'acétonitrile ( = 36,64) et l'eau ( = 80,10) par la méthode de la théorie de la fonctionnelle de la densité. Ces solvants couvrent une grande gamme de polarités. Les résultats des investigations théoriques montrent que les propriétés optiques non linéaires augmentent considérablement lorsque la polarité du solvant s'accroît. Le solvant affecte plus fortement l'hyperpolarisabilité que la polarisabilité. Le changement de fonctionnelle modifie aussi les propriétés optiques non linéaires. Comparativement à la polarisabilité, le changement de fonctionnelle modifie considérablement l'hyperpolarisabilité. Les résultats de l'étude indiquent que, comme la modification structurale, la polarité du milieu peut modifier appréciablement les propriétés optiques non linéaires. [Traduit par la Rédaction] Mots-clés : effets du solvant, optique non linéaire, hyperpolarisabilité, polarisabilité, DFT.

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Section: Introductionmentioning

confidence: 99%

Solvent effects on nonlinear optical response of certain tetrammineruthenium(II) complexes of modified 1,10-phenanthrolines

2013

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“…The substituent and solvent effects on the protonation, conformational structure and charge distribution were theoretically studied for push-pull alkenes [16][17][18][19].…”

Section: Introductionmentioning

confidence: 99%

N- vs. C-protonation of captodative trifluoromethylated enamines: A theoretical study

Chípanina

Aksamentova

Shainyan

et al. 2010

Journal of Molecular Structure: THEOCHEM

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“…This approach is especially popular within Raman spectroscopy. 43,[52][53][54][55] For the oligothiophene family Tn, ECC captures the alternation between adjacent bonds and is defined as…”

Section: Appendix A: Tga In Subspaces Of Reduced Dimensionalitymentioning

confidence: 99%

On-the-fly ab initio semiclassical dynamics: Identifying degrees of freedom essential for emission spectra of oligothiophenes

Wehrle

Šulc

Vaníček

2014

The Journal of Chemical Physics

104

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Articles you may be interested inVibrationally resolved spectra provide a stringent test of the accuracy of theoretical calculations. We combine the thawed Gaussian approximation (TGA) with an on-the-fly ab initio (OTF-AI) scheme to calculate the vibrationally resolved emission spectra of oligothiophenes with up to five rings. The efficiency of the OTF-AI-TGA permits treating all vibrational degrees of freedom on an equal footing even in pentathiophene with 105 vibrational degrees of freedom, thus obviating the need for the global harmonic approximation, popular for large systems. Besides reproducing almost perfectly the experimental emission spectra, in order to provide a deeper insight into the associated physical and chemical processes, we also develop a novel systematic approach to assess the importance and coupling between individual vibrational degrees of freedom during the dynamics. This allows us to explain how the vibrational line shapes of the oligothiophenes change with increasing number of rings. Furthermore, we observe the dynamical interplay between the quinoid and aromatic characters of individual rings in the oligothiophene chain during the dynamics and confirm that the quinoid character prevails in the center of the chain. © 2014 AIP Publishing LLC.

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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

Cited by 28 publications

References 94 publications

Solvent effects on nonlinear optical response of certain tetrammineruthenium(II) complexes of modified 1,10-phenanthrolines

Solvent effects on nonlinear optical response of certain tetrammineruthenium(II) complexes of modified 1,10-phenanthrolines

N- vs. C-protonation of captodative trifluoromethylated enamines: A theoretical study

On-the-fly ab initio semiclassical dynamics: Identifying degrees of freedom essential for emission spectra of oligothiophenes

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