The Experts below are selected from a list of 180 Experts worldwide ranked by ideXlab platform

Mark S. Gordon - One of the best experts on this subject based on the ideXlab platform.

  • .Pi.-Bond strengths of H2X:YH2: X = Ge, Sn; Y = C, Si, Ge, Sn
    Journal of the American Chemical Society, 1992
    Co-Authors: Theresa L. Windus, Mark S. Gordon
    Abstract:

    The molecular structures and π-Bond strengths are determined using both MP2 and MCSCF+CI energies for a series of H 2 X=YH 2 compounds, where X=Ge or Sn and Y=C, Si, Ge, or Sn. These strengths are estimated both by evaluating the rotation barriers and by investigating the appropriate thermochemical cycles. The results show that C>Si∼Ge>Sn in their ability to form π-Bonds

  • Pi Bond strengths of h2x yh2 x ge sn y c si ge sn
    Journal of the American Chemical Society, 1992
    Co-Authors: Theresa L. Windus, Mark S. Gordon
    Abstract:

    The molecular structures and π-Bond strengths are determined using both MP2 and MCSCF+CI energies for a series of H 2 X=YH 2 compounds, where X=Ge or Sn and Y=C, Si, Ge, or Sn. These strengths are estimated both by evaluating the rotation barriers and by investigating the appropriate thermochemical cycles. The results show that C>Si∼Ge>Sn in their ability to form π-Bonds

Theresa L. Windus - One of the best experts on this subject based on the ideXlab platform.

  • .Pi.-Bond strengths of H2X:YH2: X = Ge, Sn; Y = C, Si, Ge, Sn
    Journal of the American Chemical Society, 1992
    Co-Authors: Theresa L. Windus, Mark S. Gordon
    Abstract:

    The molecular structures and π-Bond strengths are determined using both MP2 and MCSCF+CI energies for a series of H 2 X=YH 2 compounds, where X=Ge or Sn and Y=C, Si, Ge, or Sn. These strengths are estimated both by evaluating the rotation barriers and by investigating the appropriate thermochemical cycles. The results show that C>Si∼Ge>Sn in their ability to form π-Bonds

  • Pi Bond strengths of h2x yh2 x ge sn y c si ge sn
    Journal of the American Chemical Society, 1992
    Co-Authors: Theresa L. Windus, Mark S. Gordon
    Abstract:

    The molecular structures and π-Bond strengths are determined using both MP2 and MCSCF+CI energies for a series of H 2 X=YH 2 compounds, where X=Ge or Sn and Y=C, Si, Ge, or Sn. These strengths are estimated both by evaluating the rotation barriers and by investigating the appropriate thermochemical cycles. The results show that C>Si∼Ge>Sn in their ability to form π-Bonds

Peter M Weber - One of the best experts on this subject based on the ideXlab platform.

  • ultrafast formation of an intramolecular cation Pi Bond
    Journal of Photochemistry and Photobiology A-chemistry, 2010
    Co-Authors: Joseph Bush, Michael P Minitti, Peter M Weber
    Abstract:

    Abstract Ultrafast conformeric dynamics in N,N-dimethylphenethylamine is initiated by photo-excitation to the 3p Rydberg level. On the ion-like potential energy surface of the Rydberg state, the formation of an intramolecular cation–Pi Bond between the positively charged amine ion core and the aromatic ring is observed in real time using Rydberg fingerprint spectroscopy. The structural dynamics of the cation–Pi Bond formation proceeds with a 5.3 ps time constant at an internal temperature of 760 K.

  • Ultrafast formation of an intramolecular cation–Pi Bond
    Journal of Photochemistry and Photobiology A-chemistry, 2010
    Co-Authors: Joseph Bush, Michael P Minitti, Peter M Weber
    Abstract:

    Abstract Ultrafast conformeric dynamics in N,N-dimethylphenethylamine is initiated by photo-excitation to the 3p Rydberg level. On the ion-like potential energy surface of the Rydberg state, the formation of an intramolecular cation–Pi Bond between the positively charged amine ion core and the aromatic ring is observed in real time using Rydberg fingerprint spectroscopy. The structural dynamics of the cation–Pi Bond formation proceeds with a 5.3 ps time constant at an internal temperature of 760 K.

Thomas L Allen - One of the best experts on this subject based on the ideXlab platform.

  • comparison of Pi Bond strengths in m e m b al ga e o n s compounds ab initio calculation of rotational barriers
    Inorganic Chemistry, 1997
    Co-Authors: William H Fink, Philip P Power, Thomas L Allen
    Abstract:

    Results of ab initio calculations of the electronic structure of compounds of the type R2MER‘x and R2MEMR‘2 with R = H, Me, M = Al, Ga, and E = O, N, S are reported at the Hartree−Fock level with split-valence, polarization basis sets for all atoms except hydrogen where a split-valence basis set is used. Full optimizations for the equilibrium geometry and partial optimization at constrained rotational transition states have been performed to evaluate the barriers to rotation as a measure of the π interactions in these compounds. We conclude that, although important for determining the final conformational equilibrium geometries, π interactions are weak in these compounds as the rotational barriers are smaller than that for ethylene by 1 or 2 orders of magnitude.

  • theoretical studies of boranamine and its conjugate base comparison of the boron nitrogen and boron phosphorus Pi Bond energies
    Inorganic Chemistry, 1993
    Co-Authors: Thomas L Allen, William H Fink
    Abstract:

    To answer questions that have arisen about the relative strengths of the B-N and B-P π Bonds, we have investigated BH 2 NH 2 and BH 2 NH - by the methods of ab initio molecular electronic structure theory, using basis sets of high quality, and we have characterized them with respect to their molecular geometries, energise, dipole moments, normal vibrational modes, and harmonic vibrational frequencies. With the aid of the latter we have been able to resolve several disagreements in the literature on the interpretation of the BH 2 NH 2 infrared absorption spectrum

Chiming Wong - One of the best experts on this subject based on the ideXlab platform.