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The effect of stacking arrangement on the conjugation in azochromophores revealed by combination of Raman spectroscopy and DFT calculations.

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Title: The effect of stacking arrangement on the conjugation in azochromophores revealed by combination of Raman spectroscopy and DFT calculations.
Authors: Fominykh, Olga D.1 fod5@yandex.ru, Balakina, Marina Yu.1, Burganov, Timur I.1, Katsyuba, Sergey A.1
Source: Chemical Physics Letters. Aug2016, Vol. 659, p242-246. 5p.
Subjects: Chromophores, Bioconjugates, Density functional theory, Dimers, Raman spectra, Raman spectroscopy, Dimerization, Polarizability (Electricity)
Abstract: Conjugation in azochromophores DR, DO3, DR1, and their stacking dimers was studied to clarify physical factors underlying strong influence of stacking dimerization on first hyperpolarizability β of the chromophores revealed earlier. Raman spectroscopy and quantum-chemical computations were employed for this purpose. Characteristic features of Raman spectra of three different types of stacked dimers are revealed. It is shown that conjugation in the studied azochromophores is essentially deteriorated by stacking dimerization, while formation of shifted stacked dimers strengthens conjugation. These findings suggest conjugational origin of influence of the stacking pairing of the chromophores on first hyperpolarizability β. [ABSTRACT FROM AUTHOR]
Copyright of Chemical Physics Letters is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
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  Data: The effect of stacking arrangement on the conjugation in azochromophores revealed by combination of Raman spectroscopy and DFT calculations.
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  Data: <searchLink fieldCode="JN" term="%22Chemical+Physics+Letters%22">Chemical Physics Letters</searchLink>. Aug2016, Vol. 659, p242-246. 5p.
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  Data: <searchLink fieldCode="DE" term="%22Chromophores%22">Chromophores</searchLink><br /><searchLink fieldCode="DE" term="%22Bioconjugates%22">Bioconjugates</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Dimers%22">Dimers</searchLink><br /><searchLink fieldCode="DE" term="%22Raman+spectra%22">Raman spectra</searchLink><br /><searchLink fieldCode="DE" term="%22Raman+spectroscopy%22">Raman spectroscopy</searchLink><br /><searchLink fieldCode="DE" term="%22Dimerization%22">Dimerization</searchLink><br /><searchLink fieldCode="DE" term="%22Polarizability+%28Electricity%29%22">Polarizability (Electricity)</searchLink>
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  Data: Conjugation in azochromophores DR, DO3, DR1, and their stacking dimers was studied to clarify physical factors underlying strong influence of stacking dimerization on first hyperpolarizability β of the chromophores revealed earlier. Raman spectroscopy and quantum-chemical computations were employed for this purpose. Characteristic features of Raman spectra of three different types of stacked dimers are revealed. It is shown that conjugation in the studied azochromophores is essentially deteriorated by stacking dimerization, while formation of shifted stacked dimers strengthens conjugation. These findings suggest conjugational origin of influence of the stacking pairing of the chromophores on first hyperpolarizability β. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
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  Data: <i>Copyright of Chemical Physics Letters is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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      – Type: doi
        Value: 10.1016/j.cplett.2016.07.043
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      – Code: eng
        Text: English
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        PageCount: 5
        StartPage: 242
    Subjects:
      – SubjectFull: Chromophores
        Type: general
      – SubjectFull: Bioconjugates
        Type: general
      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Dimers
        Type: general
      – SubjectFull: Raman spectra
        Type: general
      – SubjectFull: Raman spectroscopy
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      – SubjectFull: Dimerization
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      – SubjectFull: Polarizability (Electricity)
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      – TitleFull: The effect of stacking arrangement on the conjugation in azochromophores revealed by combination of Raman spectroscopy and DFT calculations.
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            NameFull: Burganov, Timur I.
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            NameFull: Katsyuba, Sergey A.
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              Text: Aug2016
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              Y: 2016
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