Sarah L Masters Née Hinchley

Publications (2)6.78 Total impact

• Article: Combined experimental studies and theoretical calculations to yield the complete molecular structure and vibrational spectra of (CH3)3GeH.

  María L Roldán, Silvia A Brandán, Sarah L Masters Née Hinchley, Derek A Wann, Heather E Robertson, David W H Rankin, Aída Ben Altabef
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  ABSTRACT: The molecular structure of trimethylgermane has been determined by gas electron diffraction experiments. Infrared spectra for the gaseous, liquid, and solid phases were also recorded. Parallel and perpendicular polarized Raman spectra for the liquid were measured to obtain depolarization values. The experimental studies were supported by a series of computational calculations using HF, B3LYP, and MP2 methods and a variety of basis sets. The force fields obtained from density functional theory using both B3LYP/6-31G* and B3LYP/6-311+G** were scaled with both Pulay's SQM methodology and Yoshida's WLS procedure to simulate the vibrational spectra and assist in the assignment of fundamental bands. The Raman intensities were obtained from polarizability derivatives. The vibrational spectra of trimethylgermane were completely assigned on the basis of the experimental data and the theoretical prediction of vibrational frequencies and intensities.
  The Journal of Physical Chemistry A 04/2009; 113(17):5195-204. · 2.95 Impact Factor
• Article: More user-friendly phosphines? Molecular structure of methylphosphine and its adduct with borane, studied by gas-phase electron diffraction and quantum chemical calculations.

  Robert Noble-Eddy, Sarah L Masters, David W H Rankin, Derek A Wann, Brahim Khater, Jean-Claude Guillemin
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  ABSTRACT: The molecular structures of methylphosphine (CH3PH2) and methylphosphine-borane (CH3PH2.BH3) have been determined from gas-phase electron diffraction data and rotational constants, employing the SARACEN method. The experimental geometric parameters generally showed a good agreement with those obtained using ab initio calculations and previous microwave spectroscopy studies. In order to assess the accuracy of the calculated structures a range of ab initio methods were used, including the CCSD(T) method, with correlation-consistent basis sets. The structural environment around the phosphorus atom was found to change significantly upon complexation with borane, with the P-C bond length shortening and the bond angles widening.
  Dalton Transactions 11/2008; · 3.84 Impact Factor