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A combined experimental and quantum chemical analysis to explore the nonlinear optical activity of guanidinium l-monohydrogen tartrate.

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Title: A combined experimental and quantum chemical analysis to explore the nonlinear optical activity of guanidinium l-monohydrogen tartrate.
Authors: Saravanakumar, G.1, Vivek, P.1, Murugakoothan, P.1 murugakoothan03@yahoo.co.in
Source: Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy. Jun2015, Vol. 145, p417-424. 8p.
Subjects: Quantum chemistry, Nonlinear optical materials, Guanidines, Single crystals, X-ray diffraction, Crystal structure
Abstract: Single crystal of guanidinium l -monohydrogen tartrate (GuHT) was grown by slow evaporation technique and was characterized by single crystal X-ray diffraction to confirm its crystal structure. UV–vis spectral study reveal that the GuHT crystal is optically transparent and its band gap was estimated from the transmittance data. The laser induced surface damage threshold study was carried out for the grown crystal using Nd:YAG laser. The second harmonic generation (SHG) nonlinearity of the grown crystalline sample was measured by Kurtz and Perry powder technique. The optimized molecular geometry, first order hyperpolarizability, dipole moment and polarizability of GuHT were obtained by density functional theory (DFT) using B3LYP/6-31G (d,p) level of basis set. The thermodynamic functions of the title compound was computed. The HOMO–LUMO energy gap explains the charge transfer interactions that take place within the molecule. [ABSTRACT FROM AUTHOR]
Copyright of Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy 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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An: 102001540
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  Data: A combined experimental and quantum chemical analysis to explore the nonlinear optical activity of guanidinium l-monohydrogen tartrate.
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  Data: <searchLink fieldCode="DE" term="%22Quantum+chemistry%22">Quantum chemistry</searchLink><br /><searchLink fieldCode="DE" term="%22Nonlinear+optical+materials%22">Nonlinear optical materials</searchLink><br /><searchLink fieldCode="DE" term="%22Guanidines%22">Guanidines</searchLink><br /><searchLink fieldCode="DE" term="%22Single+crystals%22">Single crystals</searchLink><br /><searchLink fieldCode="DE" term="%22X-ray+diffraction%22">X-ray diffraction</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+structure%22">Crystal structure</searchLink>
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  Label: Abstract
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  Data: Single crystal of guanidinium l -monohydrogen tartrate (GuHT) was grown by slow evaporation technique and was characterized by single crystal X-ray diffraction to confirm its crystal structure. UV–vis spectral study reveal that the GuHT crystal is optically transparent and its band gap was estimated from the transmittance data. The laser induced surface damage threshold study was carried out for the grown crystal using Nd:YAG laser. The second harmonic generation (SHG) nonlinearity of the grown crystalline sample was measured by Kurtz and Perry powder technique. The optimized molecular geometry, first order hyperpolarizability, dipole moment and polarizability of GuHT were obtained by density functional theory (DFT) using B3LYP/6-31G (d,p) level of basis set. The thermodynamic functions of the title compound was computed. The HOMO–LUMO energy gap explains the charge transfer interactions that take place within the molecule. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy 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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        Value: 10.1016/j.saa.2015.03.008
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      – Code: eng
        Text: English
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        PageCount: 8
        StartPage: 417
    Subjects:
      – SubjectFull: Quantum chemistry
        Type: general
      – SubjectFull: Nonlinear optical materials
        Type: general
      – SubjectFull: Guanidines
        Type: general
      – SubjectFull: Single crystals
        Type: general
      – SubjectFull: X-ray diffraction
        Type: general
      – SubjectFull: Crystal structure
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      – TitleFull: A combined experimental and quantum chemical analysis to explore the nonlinear optical activity of guanidinium l-monohydrogen tartrate.
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            NameFull: Vivek, P.
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              Text: Jun2015
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              Y: 2015
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