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9-Methylpurine

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Robert J. Stanley – One of the best experts on this subject based on the ideXlab platform.

  • 2-Aminopurine excited state electronic structure measured by stark spectroscopy.
    Journal of Physical Chemistry B, 2008
    Co-Authors: Goutham Kodali, Kurt A Kistler, Spiridoula Matsika, Robert J. Stanley

    Abstract:

    2-Aminopurine (2AP) is an adenine analogue that has a high fluorescence quantum yield. Its fluorescence yield decreases significantly when the base is incorporated into DNA, making it a very useful real-time probe of DNA structure. However, the basic mechanism underlying 2AP fluorescence quenching by base stacking is not well understood. A critical element in approaching this problem is obtaining an understanding of the electronic structure of the excited state. We have explored the excited state properties of 2AP and 2-amino,9-Methylpurine (2A9MP) in frozen solutions using Stark spectroscopy. The experimental data were correlated with high level ab initio (MRCI) calculations of the dipole moments, μ0 and μ1, of the ground and excited states. The magnitude and direction of the dipole moment change, Δμ01 = μ1 − μ0, of the lowest energy optically allowed transition was determined. While other studies have reported on the magnitude of the dipole moment change, we believe that this is the first report of the …

  • 2-Aminopurine Excited State Electronic Structure Measured by Stark Spectroscopy
    The journal of physical chemistry. B, 2008
    Co-Authors: Goutham Kodali, Kurt A Kistler, Spiridoula Matsika, Robert J. Stanley

    Abstract:

    2-Aminopurine (2AP) is an adenine analogue that has a high fluorescence quantum yield. Its fluorescence yield decreases significantly when the base is incorporated into DNA, making it a very useful real-time probe of DNA structure. However, the basic mechanism underlying 2AP fluorescence quenching by base stacking is not well understood. A critical element in approaching this problem is obtaining an understanding of the electronic structure of the excited state. We have explored the excited state properties of 2AP and 2-amino,9-Methylpurine (2A9MP) in frozen solutions using Stark spectroscopy. The experimental data were correlated with high level ab initio (MRCI) calculations of the dipole moments, mu0 and mu1, of the ground and excited states. The magnitude and direction of the dipole moment change, Deltamu01 = mu1 – mu0, of the lowest energy optically allowed transition was determined. While other studies have reported on the magnitude of the dipole moment change, we believe that this is the first report of the direction of Deltamu, a quantity that will be of great value in interpreting absorption spectral changes of the 2AP chromophore. Polarizability changes due to the transition were also obtained.

Spiridoula Matsika – One of the best experts on this subject based on the ideXlab platform.

  • A benchmark of excitonic couplings derived from atomic transition charges.
    The journal of physical chemistry. B, 2013
    Co-Authors: Kurt A Kistler, Francis C. Spano, Spiridoula Matsika

    Abstract:

    In this report we benchmark Coulombic excitonic couplings between various pairs of chromophores calculated using transition charges localized on the atoms of each monomer chromophore, as derived from a Mulliken population analysis of the monomeric transition densities. The systems studied are dimers of 1-methylthymine, 1-methylcytosine, 2-amino-9-Methylpurine, all-trans-1,3,5-hexatriene, all-trans-1,3,5,7-octatetraene, trans-stilbene, naphthalene, perylenediimide, and dithia-anthracenophane. Transition densities are taken from different single-reference electronic structure excited state methods: time-dependent density functional theory (TDDFT), configuration-interaction singles (CIS), and semiempirical methods based on intermediate neglect of differential overlap. Comparisons of these results with full ab initio calculations of the electronic couplings using a supersystem are made, as are comparisons with experimental data. Results show that the transition charges do a good job of reproducing the supersy…

  • 2-Aminopurine excited state electronic structure measured by stark spectroscopy.
    Journal of Physical Chemistry B, 2008
    Co-Authors: Goutham Kodali, Kurt A Kistler, Spiridoula Matsika, Robert J. Stanley

    Abstract:

    2-Aminopurine (2AP) is an adenine analogue that has a high fluorescence quantum yield. Its fluorescence yield decreases significantly when the base is incorporated into DNA, making it a very useful real-time probe of DNA structure. However, the basic mechanism underlying 2AP fluorescence quenching by base stacking is not well understood. A critical element in approaching this problem is obtaining an understanding of the electronic structure of the excited state. We have explored the excited state properties of 2AP and 2-amino,9-Methylpurine (2A9MP) in frozen solutions using Stark spectroscopy. The experimental data were correlated with high level ab initio (MRCI) calculations of the dipole moments, μ0 and μ1, of the ground and excited states. The magnitude and direction of the dipole moment change, Δμ01 = μ1 − μ0, of the lowest energy optically allowed transition was determined. While other studies have reported on the magnitude of the dipole moment change, we believe that this is the first report of the …

  • 2-Aminopurine Excited State Electronic Structure Measured by Stark Spectroscopy
    The journal of physical chemistry. B, 2008
    Co-Authors: Goutham Kodali, Kurt A Kistler, Spiridoula Matsika, Robert J. Stanley

    Abstract:

    2-Aminopurine (2AP) is an adenine analogue that has a high fluorescence quantum yield. Its fluorescence yield decreases significantly when the base is incorporated into DNA, making it a very useful real-time probe of DNA structure. However, the basic mechanism underlying 2AP fluorescence quenching by base stacking is not well understood. A critical element in approaching this problem is obtaining an understanding of the electronic structure of the excited state. We have explored the excited state properties of 2AP and 2-amino,9-Methylpurine (2A9MP) in frozen solutions using Stark spectroscopy. The experimental data were correlated with high level ab initio (MRCI) calculations of the dipole moments, mu0 and mu1, of the ground and excited states. The magnitude and direction of the dipole moment change, Deltamu01 = mu1 – mu0, of the lowest energy optically allowed transition was determined. While other studies have reported on the magnitude of the dipole moment change, we believe that this is the first report of the direction of Deltamu, a quantity that will be of great value in interpreting absorption spectral changes of the 2AP chromophore. Polarizability changes due to the transition were also obtained.

Kurt A Kistler – One of the best experts on this subject based on the ideXlab platform.

  • A benchmark of excitonic couplings derived from atomic transition charges.
    The journal of physical chemistry. B, 2013
    Co-Authors: Kurt A Kistler, Francis C. Spano, Spiridoula Matsika

    Abstract:

    In this report we benchmark Coulombic excitonic couplings between various pairs of chromophores calculated using transition charges localized on the atoms of each monomer chromophore, as derived from a Mulliken population analysis of the monomeric transition densities. The systems studied are dimers of 1-methylthymine, 1-methylcytosine, 2-amino-9-Methylpurine, all-trans-1,3,5-hexatriene, all-trans-1,3,5,7-octatetraene, trans-stilbene, naphthalene, perylenediimide, and dithia-anthracenophane. Transition densities are taken from different single-reference electronic structure excited state methods: time-dependent density functional theory (TDDFT), configuration-interaction singles (CIS), and semiempirical methods based on intermediate neglect of differential overlap. Comparisons of these results with full ab initio calculations of the electronic couplings using a supersystem are made, as are comparisons with experimental data. Results show that the transition charges do a good job of reproducing the supersy…

  • 2-Aminopurine excited state electronic structure measured by stark spectroscopy.
    Journal of Physical Chemistry B, 2008
    Co-Authors: Goutham Kodali, Kurt A Kistler, Spiridoula Matsika, Robert J. Stanley

    Abstract:

    2-Aminopurine (2AP) is an adenine analogue that has a high fluorescence quantum yield. Its fluorescence yield decreases significantly when the base is incorporated into DNA, making it a very useful real-time probe of DNA structure. However, the basic mechanism underlying 2AP fluorescence quenching by base stacking is not well understood. A critical element in approaching this problem is obtaining an understanding of the electronic structure of the excited state. We have explored the excited state properties of 2AP and 2-amino,9-Methylpurine (2A9MP) in frozen solutions using Stark spectroscopy. The experimental data were correlated with high level ab initio (MRCI) calculations of the dipole moments, μ0 and μ1, of the ground and excited states. The magnitude and direction of the dipole moment change, Δμ01 = μ1 − μ0, of the lowest energy optically allowed transition was determined. While other studies have reported on the magnitude of the dipole moment change, we believe that this is the first report of the …

  • 2-Aminopurine Excited State Electronic Structure Measured by Stark Spectroscopy
    The journal of physical chemistry. B, 2008
    Co-Authors: Goutham Kodali, Kurt A Kistler, Spiridoula Matsika, Robert J. Stanley

    Abstract:

    2-Aminopurine (2AP) is an adenine analogue that has a high fluorescence quantum yield. Its fluorescence yield decreases significantly when the base is incorporated into DNA, making it a very useful real-time probe of DNA structure. However, the basic mechanism underlying 2AP fluorescence quenching by base stacking is not well understood. A critical element in approaching this problem is obtaining an understanding of the electronic structure of the excited state. We have explored the excited state properties of 2AP and 2-amino,9-Methylpurine (2A9MP) in frozen solutions using Stark spectroscopy. The experimental data were correlated with high level ab initio (MRCI) calculations of the dipole moments, mu0 and mu1, of the ground and excited states. The magnitude and direction of the dipole moment change, Deltamu01 = mu1 – mu0, of the lowest energy optically allowed transition was determined. While other studies have reported on the magnitude of the dipole moment change, we believe that this is the first report of the direction of Deltamu, a quantity that will be of great value in interpreting absorption spectral changes of the 2AP chromophore. Polarizability changes due to the transition were also obtained.