Conformational Study of Amino Acid Type Molecules in Solution Using Raman Optical Activity

• Author / Creator

  Cheramy, Joseph

• Raman and Raman optical activity (ROA) spectroscopy are a set of especially effective spectroscopic practices for measuring the vibrational transitions of molecules in solution. They are particularly well suited for measurements of aqueous solutions because of the relatively little Raman scattering produced by water. This is useful for biologically relevant molecules, as such systems exist by and large in aqueous environments. Through the use of quantum mechanical calculations, Raman and ROA spectra can be determined for given molecules, and even molecules solvated explicitly. This explicit solvation is key in understanding the conformational changes a molecule undergoes when dissolved in a solvent. Certain solute-solvent complexes form and it is proposed that the lifetimes of some are longer than others. These longer-lived complexes likely contribute more to the observed experimental Raman and ROA spectral features. The following chapters detail work to determine what the solute-solvent complexes are for the amino acid type molecules N-acetyl-L-cysteine and serine through combined theoretical and experimental method. Sets of solute-solvent complexes are constructed and their respective spectra are fit and compared to those produced experimentally. In this way, the conformational changes and interactions between the solvent molecules and target molecule can be determined in the hope of better understanding how the molecules behave in solution.

• Subjects / Keywords

  • Raman
  • Solvation
  • Serine
  • Optical activity
  • Cysteine
  • Fitting

• Graduation date

  Spring 2017

• Type of Item

  Thesis

• Degree

  Master of Science

• DOI

  https://doi.org/10.7939/R3SX64R3J

• License

  This thesis is made available by the University of Alberta Libraries with permission of the copyright owner solely for non-commercial purposes. This thesis, or any portion thereof, may not otherwise be copied or reproduced without the written consent of the copyright owner, except to the extent permitted by Canadian copyright law.