Dr Mohammad Reza Poopari - Student Seminar Presentation - February 9 2015

C5MPT Student Seminars

Dr. Mohammad Reza Poopari

University of Alberta,

Chemical and Materials Engineering

February 9, 2015 | ETLC 6-060

2:00 pm

 

Lecture

ABSTRACT

 

INSIGHT INTO INTERMOLECULAR INTERACTIONS: COMBINED EXPERIMENTAL AND THEORETICAL APPROACHES USING CHIROPTICAL SPECTROSCOPY COMPLEMENTED WITH DENSITY FUNCTIONAL THEORY

 

Chiroptical spectroscopy such as electronic and vibrational circular dichroism (ECD and VCD), which investigates the interaction of polarized light with chiral molecules, is a fast-growing field and provides indispensable tools for structural studies of chiral biological, organic, coordination chemistry, and nanotechnology-related compounds. Numerous applications such as chiral recognition, chirality transfer, conformational analysis, solute-solvent interaction, inter- and intra-molecular interactions, and absolute configuration determination have attracted considerable interest, and made this method to be the most frequent tool in stereo-chemical analysis. Complementary to ECD spectroscopy, the vibrational-based chiroptical technique can provide more detailed structural information due to higher spectroscopic resolutions and better reproducibility of the experimental spectra by theoretical methods.

 

During the course of my PhD, I have developed some methodologies such as a “cluster-in-a-liquid” approach to describe the solvation process of chiral systems in aqueous and organic solvents through inter-molecular interactions. To that end, four different models, i.e., Implicit and Explicit Solvent Models, Explicit + Implicit Model, and Extended Explicit Model, have been explored, which will be discussed in my presentation. Density functional theory (DFT) method has been employed to perform all conformational searches, geometry optimizations, and spectral intensities calculations. Besides furthermore, the molecular dynamics (MD) simulations have been carried out to identify the representative solvated clusters in solution.