Theoretical and Experimental Vibrational Modes of the Borane Pyridine Complex

Stratton, Benjamin (2019) Theoretical and Experimental Vibrational Modes of the Borane Pyridine Complex. Undergraduate thesis, under the direction of Nathan Hammer from Chemistry and Biochemistry, University of Mississippi.

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Abstract

Benjamin Wade Stratton: Theoretical and Experimental Vibrational Modes of the Borane Pyridine Complex (Under the direction of Dr. Nathan Hammer) The Borane Pyridine complex is a molecule that contains a dative bond between the boron and nitrogen atoms. A dative bond is a type of covalent bonding that occurs when both electrons come from the same atom. The B-N bond has been studied in several other molecules such as ammonia borane and determining the frequency at which this bond vibrates has been a topic of interest studied in these molecules as well as several others. This complex has another factor that makes it of interest, which is the pyridine ring it contains. While several studies on B-N bonds and pyridine have been performed separately in the Hammer lab this molecule contains both which makes it especially interesting. Borane pyridine, along with pyridine, was studied here using Raman spectroscopy and theoretical density functional theory calculations to characterize the vibrational modes. B3LYP and M06-2X methods were used along with 6-311+G(d,p), aug-cc-pVDZ, and aug-cc-pVTZ basis sets. It was found both theoretically and experimentally that pyridines interaction with the borane group causes its vibrational modes to be blue shifted. It was also found that when pyridine interacts with water through hydrogen bonding that its modes are also blue shifted, but this shift is smaller.

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