Our group is interested in studying the dynamics of organic molecules. A general overview of research projects underway in our laboratory is provided here.
Research
Development
of Chiroptical Switches for Information Storage. Development
of materials for high-density informaton storage and for miniaturization
of swithcing devices is one of the major challanges in science and
engineering. Organic molecules are attractive targets for these
new materials because they are small, easily manufactured, and endowed
with unique properties such as chirality ("handedness")
and robust conformational dynamics not found in the typical semiconductor
technology. We are pursuing the design of one such family of molecules,
namely Chiropticenes, which inverts its handedness with each change
in conformational state. This feature allows non-destructive read-out
of the binary state, "0" or "1".
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Quantum
Tunneling & Isotope Effects. Quantum mechanical "tunneling"
of an atom through a chemical barrier is an intriguing yet presumably
widespread feature of chemical reactions involving light atoms such
as hydrogen. Substitution of stable, heavy isotopes in a reaction
can help elucidate whether molecules cross over the chemical barrier,
tunnel under it, or both. For example, substitution of deuterium
for hydrogen in the [1,5] hydrogen shift of 1,3-pentadiene should
slow the reaction because heavier masses have smaller de Broglie
wavelengths and thus penetrate barriers with greater difficulty.
Since heavy isotopes also reduce the zero-point vibrational energy,
the classical barrier is effectively increased as well. Since both
the classical and quantum effects work in the same direction, disentangling
their relative contributions can be challenging. We have embarked
upon a computational journey to estimate contributions of both effects. |