PhD, Bryn Mawr College

Molecular modeling studies are in progress on various strained ring systems:

Computational chemistry is being used to determine conjugation, orientation and rotational barriers of substituted cyclopropyl benzene compounds of interest for various applications, including the development of new liquid crystals. Information gleaned from studying moieties at each end of the proposed structures can be used to guide synthesis of compounds with desirable liquid crystal behavior. Calculations have been carried out at the Density Functional Theory level with large basis sets.

A conformation energy analysis is ongoing for various structures, including norbornadiene-quadricyclane systems of interest as molecular switches for information or solar energy storage. All structure characterizations are at the DFT/B3LYP/6-311++G(d,p) theoretical level with thermal and zpve corrections. Density Functional Theory has been found to be a reliable and relatively fast method for large, ringed systems. Conformations and isomerization energies compare favorably to experimental information.

Thermal corrections for several systems are being explored as exercises in physical chemistry coursework.

Calculations are routinely performed using the Gaussian 03 suite of programs. This tool is also used in various courses throughout the chemical sciences curriculum, including course-embedded research projects in the 400-level  Quantum Chemistry course.

Research Publications

An Ab Initio Molecular Orbital Study of the Reduction of Carbonyls by Alkylaluminum Complexes. J. W. Bundens, P. R. Seida, D. Jeyakumar, M. M. Francl, Journal of Molecular Graphics and Modelling, 2005, 24, 195 - 202.

An Ab Initio MO Study of the Symmetric and Asymmetric Isomers of Bridging Alkynlaluminum and Alkynylberyllium Dimers. P. R. Seida, J. W. Bundens and M. M. Francl, International Journal of Quantum Chemistry, 2003, 95, 806.

Transition States for the Carboalumination of Alkenes and Alkynes. J. W. Bundens, J. Yudenfreund and M. M. Francl, Organometallics, 1999, 18, 3913.

Transition States for the Hydroalumination of Alkenes and Alkynes: Ab Initio Molecular Orbital Studies. J. W. Bundens, and M. M. Francl, Organometallics, 1993, 12, 1608.

“Computational Studies of Structure and Bonding in Organoaluminum Complexes”. A. Shaw, P. R. Seida, J. W. Bundens and M. M. Francl, chapter in Topics in Physical Organometallic Chemistry, 1991, vol. 4, pp. 353-393.

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