Elucidation of B-N and B-P Stretching Vibrations Using Raman Spectroscopy and Electronic Structure Calculations

Reinemann, Dana Nicole (2012) Elucidation of B-N and B-P Stretching Vibrations Using Raman Spectroscopy and Electronic Structure Calculations. Undergraduate thesis, under the direction of Nathan Hammer from Chemistry and Biochemistry, The University of Mississippi.

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Abstract

Boron-nitrogen (B-N) and boron-phosphorus (B-P) dative bond stretching vibrational frequencies were studied using vibrational spectroscopic methods and electronic structure calculations. There has been a great controversy over the assignment of B-N dative bond vibrational frequencies for many years with a range of inconsistent assignments in the literature. The B-N dative bond stretching frequency in N-methyliminodiacetic acid (MIDA) esters was analyzed here using infrared, Raman, and surface enhanced Raman spectroscopic methods and compared to the results of electronic structure calculations employing the MP2 and M06-2X methods with a triple zeta basis set. The mode including the B-N stretching motion proved to be fairly localized, even with the complex structure of this large molecule. Assignment was aided by performing a total energy distribution with the INTDER2005 program. The same approach was used to analyze B- P dative bond stretching vibrational frequencies in three molecules with large substitutions on the phosphorus atom. Although the B-P dative bond has been previously studied in many molecules, a trend connecting the structure of the molecules and the B-P stretching frequencies had not been determined. Employing Raman spectroscopy and electronic structure calculations, specifically with the M06-2X method, a systematic study of B-P molecules with various types of substitution is presented.

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