9-13 July 2012
Africa/Johannesburg timezone
<a href="http://events.saip.org.za/internalPage.py?pageId=11&confId=14"><font color=#ff0000>SAIP2012 PROCEEDINGS AVAILABLE</font></a>

Photo-induced isomerisation reactions in mercury dithizonates

10 Jul 2012, 17:30
2h
IT Building

IT Building

Poster Presentation Track C - Photonics Poster Session

Speaker

Mr OLUFEMI OPEYEMI OLAOYE (LASER RESEARCH INSTITUTE, PHYSICS DEPARTMENT, STELLENBOSCH UNIVERSITY, STELLENBOSCH.)

Apply to be<br> consider for a student <br> &nbsp; award (Yes / No)?

YES

Abstract content <br> &nbsp; (Max 300 words)

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.

Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)?

YES

Level for award<br>&nbsp;(Hons, MSc, <br> &nbsp; PhD)?

PhD

Main supervisor (name and email)<br>and his / her institution

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

Primary author

Mr OLUFEMI OPEYEMI OLAOYE (LASER RESEARCH INSTITUTE, PHYSICS DEPARTMENT, STELLENBOSCH UNIVERSITY, STELLENBOSCH.)

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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