Investigation of Intermolecular Interactions of Chiral Molecules Using Vibrational Circular Dichroism Spectroscopy and Density Functional Theory Calculations

• Author / Creator

  Perera, Angelo

• Vibrational circular dichroism (VCD) spectroscopy is the chiral version of infrared (IR) spectroscopy. The sensitivity of VCD spectroscopy towards absolute configuration and conformational aspects of chiral molecules makes it an effective experimental tool for analyzing chiral solute-chiral solute and chiral solute-solvent intermolecular interactions. In this thesis, both IR and VCD spectroscopic methods have been utilized to characterize the intermolecular interactions between water and some prototype chiral molecules as well as the self-aggregation behavior of chiral molecules in both solution and in low temperature rare gas matrices. Motivated by the need to understand the biologically important water solvation effects in detail in order to model them effectively, I examined the experimental and theoretical data available from our group and other groups and proposed the clusters-in-a-liquid solvation model. This model not only recognizes the contributions of both explicit and implicit solvation effects of water, but also the concept of “long-lived” solute-(water)n species.

• Subjects / Keywords

  • Induced VCD feature of water
  • Interactions of chiral molecules
  • Density functional theory (DFT) calculations
  • Matrix isolation-vibrational circular dichroism (MI-VCD) spectroscopy
  • long-lived solute-(water)n complexes
  • The clusters-in-a-liquid solvation model
  • Vibrational circular dichroism (VCD) spectroscopy
  • Solvation effects of water
  • Hydrogen bonding interactions

• Graduation date

  Spring 2019

• Type of Item

  Thesis

• Degree

  Doctor of Philosophy

• DOI

  https://doi.org/10.7939/r3-m49n-yq04

• License

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