2004 Student Research Conference:
17th Annual Student Research Conference

Science

Quantum Mechanical Study of Twisted Intramolecular Charge Transfer (TICT) Characteristics of Substituted Pyrrol Pyridines
Jessica L. Menke
Dr. Eric V. Patterson, Faculty Mentor

2-(1-pyrrolyl)-pyridine and 5-methyl-2-(1-pyrrolyl)-pyridine have been shown to possess TICT (twisted intramolecular charge transfer) characteristics in acetonitrile and cyclohexane. These two molecules have been studied using quantum mechanical density functional calculations. The excited state energy surface for the rotation about the central axis was obtained using B3LYP/6-31G*. TD/SCRF single point calculations were done on each optimized geometry to obtain energies for the first six excited states. Trends showed the more stable excited state conformation to be twisted compared to the planar ground state geometry confirming that these are TICT molecules. Two more methylated derivatives of the parent molecule are to be studied in a similar manner.

Keywords: TICT, Pyrrolyl Pyridines, Quntum Mechanics

Topic(s):Chemistry

Presentation Type: Oral Paper

Session: 23-3
Location: VH 1432
Time: 10:30

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