9-13 July 2012
Africa/Johannesburg timezone
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Photo-induced isomerisation reactions in mercury dithizonates

Presented by Mr. OLUFEMI OPEYEMI OLAOYE on 10 Jul 2012 from 17:30 to 19:30
Type: Poster Presentation
Session: Poster Session
Track: Track C - Photonics

Abstract

Most of the natural processes involving photo-active molecules undergo cis-trans isomerisations when they absorb light energy. In this study, we investigate the photo-induced isomerisation reactions in mercury dithizonates through density functional calculations (DFT) in comparison to their corresponding UV-VIS spectroscopy analysis. These molecules isomerise around C=N double bond chromophore, from orange-cis to blue-trans, and these results in bond breaking conformations. From the structural optimisations of these molecules, the ground state energies, electron densities, excitation energy spectra and the ground state potential energy curves are obtained. Gas and solvent phase approximations are carried out; with the gas phase being the better as compared to the experimental data. Within the approximation error associated with DFT, the overall results obtained from calculations agreed with those from the experiments.

Award

YES

Level

PhD

Supervisor

Professor Heinrich Schwoerer, heso@sun.ac.za, Physics Deaprtment Stellenbosch University.

Paper

YES

Place

Location: IT Building
Room:


Primary authors

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Co-authors

  • Mr. GURTHWIN BOSMAN LASER RESEARCH INSTITUTE, PHYSICS DEPARTMENT, STELLENBOSCH UNIVERSITY, STELLENBOSCH.
  • Prof. HEINRICH SCHWOERER LASER RESEARCH INSTITUTE, PHYSICS DEPARTMENT, STELLENBOSCH UNIVERSITY, STELLENBOSCH.
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