• Analysis of organics in water – an Eskom funded project.
• Analysis and speciation analysis of heavy metals and organometallic compounds in environmental samples – several masters thesis of staff members involved this type of analysis.

The Tertiary Education Support Programme (TESP) run by Eskom focuses on the training of both diplomats and degree students in research techniques. At postgraduate level the bias is towards the development of analytical methods for samples with complex matrices.

For a better understanding of some aspects of environmental pollution, speciation analysis of the concentrations of metals and organometallic compounds at trace levels is very important.

Current projects:
• Separation and analysis of trace organic acids in power station water.
• Development of analytical speciation methods for organomettalic compounds.
• Development of novel methods for the analysis of waste water.

Team members: Mr. D K Chetty, Mr. S R Chetty, Ms A Ramrung, Ms D Naicker and Len Perumal, Sappi Stanger.

• Prof A Crouch, Department of Chemistry, Stellenbosch University.
• Prof H Baijnath, Hebarium, Westville Campus, UKZN.
• Prof. G K Moodley, Research Fellow, Durban Institute of Technology

2. Computational Chemistry and Applied Chemometrics
Our interest includes the developed of computational models to enable researchers to design more effective host-guest systems. The specialized hardware and software provides a broad range of simulation methods (at the quantum mechanical and molecular mechanical levels) enabling structural characterization and property prediction for molecules, materials, and biological compounds. There are tools to perform molecular mechanics, dynamics, simulated annealing and conformational searchers.

Our research involved a computer modelling experiment of the cage-polypeptide conformers, constrained by the presence of a bulky cage-like substituent in the C-alpha position. The purpose of this study was to gain insight into the conformational preferences of the secondary structure of cage-polypeptides, using to use high performance computing. Such conformational preferences are relevant in the design of peptides with possible applications in the pharmaceutical industry. This research has contributed towards our understanding of the manipulation of peptides required in the field of antibiotic interaction with receptor sites.

2.1. List of Publications:
1. Computational study of the conformational preferences of the (R)-8-amino-pentacyclo[,6.03,10.05,9] undecane-8-carboxylic acid monopeptide. Krishna Bisetty, Jesus Gomez-Catalan, Carlos Aleman, Ernest Giralt, Hendrik G. Kruger, Juan J. Perez. Journal of Peptide Science, Volume 10, Issue 5, 2004. Pages 274-284.
2. Conformational analysis of small peptides of the type Ac-X-NHMe, where X= Gly, Ala, Aib and Cage. Krishna Bisetty, Jesus Gomez Catalan, Hendrik G. Kruger and Juan J. Perez. THEOCHEM, 173, 2005, 127-137.3. A theoretical study of the Pentacyclo-undecane Cage peptides of the type [Ac-X-Y-NHMe]. Krishna Bisetty, Corcho F, Canto J, Kruger HG and Juan J. Perez. Journal of Peptide Science, Volume 12, Issue 12, 2006. Pages 92-105.
4. Simulated Annealing study of the Pentacyclo-undecane cage carboxylic acid Tripeptides of the Type [Ac-X-Y-Z-NHMe].Krishna Bisetty*, Jesus Gomez Catalan, Hendrik G. Kruger and Juan J. Perez. THEOCHEM, 759, 2006, 145-157.
5. Analysis of the conformational profile of trishomocubane amino acid dipeptide, Biopolymers. Krishna Bisetty*, Penny Govender and Hendrik G. Kruger. Biopolymers, 81, 2006, 339-349.
6. A molecular dynamics study of the pentacyclo-undecane cage amino acid tripeptide. Krishna Bisetty*, Corcho F, Canto J, Hendrik G. Kruger and Juan J. Perez. THEOCHEM, 770, 2006, 221-228.
7. A Computational Study of the Mechanism of Formation of the Penta-Cycloundecane (PCU) Cage Lactam. Thishana Singh*, Krishna Bisetty and Hendrik G. Kruger. Trends and Perspectives in Modern Computational Science, 7, 2006, 511-514.
8. A Molecular Dynamics study of the Pentacyclo-undecane cage polypeptides of the type Ac-3Ala-Cage-3Ala-NHMe. Bisetty K* and Kruger HG. (Published online, September 2007).Journal of Molecular Simulations, 2007.

2.3 Collaboration
1. Local: Dr HG Kruger, School of Chemistry, UKZN.
2. International:
2.1 Barcelona Computational Chemistry Group: Prof JJ Perez.
2.2 Valencia Analytical Chemistry Group: Prof S Salvador

2.4 Team Members (Student Supervision):
1. Mr. Paul Mokoena (DTech)
2. Ms Thishana Singh* PhD (UKZN)
3. Mr NJ Gumede (MTech)

3. Thermodynamics of liquid mixtures and correlation

3.1. Brief overview of research field/specialization

Determination of activity coefficients at infinite dilution using gas-liquid chromatography. Ternary phase diagrams for the separation of liquid mixtures using a possible solvent extraction process. Correlation of the data using a log gamma function, Hlavaty’s equation, a beta-density function, NRTL and UNIQUAC equations. Excess molar volumes and excess molar enthalpies for binary mixtures to determine the intermolecular interactions. Correlation of the data using NRTL, UNIQUAC or ERAS theories. Currently interested in the use of ionic liquids for benign environmental effects as opposed to conventional solvents that are highly volatile and therefore hazardous.

4. Most recent research outputs

4.1 Deenadayalu, N and Bhujrajh P
Excess molar volumes and partial molar volumes for (propionitrile + an Alkanol) at T =298.15 K and p = 0.1 MPa J Chemical Thermodynamics Available online July 2005

4.2 N Deenadayalu; TM Letcher
Application of the Extended Real Associated Solution Theory to excess molar enthalpies and excess molar volumes of binary mixtures of (benzene or 1-alkanol + quinoline). J. Molecular Liquids 121(2005) 143-147

4.3 Nirmala Deenadayalu, Trevor, M. Letcher and Prashant Reddy
Determination of Activity Coefficients at Infinite Dilution of Polar and Nonpolar Solutes in the Ionic Liquid 1-Ethyl-3-Methyl-imidazolium Bis(trifluromethylsulfonyl)Imidate using Gas-Liquid Chromatography at the Temperature 303.15 K or 318.15 K. J. Chem. Eng. Data 2005, 50, 105-108

5.Natural Product Chemistry and Microwave Assisted Synthesis
Our research is focused on South African indigenous plants that are currently being used by traditional healers for the treatment of various ailments. Plants are identified, organic compounds are extracted, separated by chromatographic techniques and identified bt hyphenated techniques. Furthermore, the biological activity of these pure compounds are determined.

Microwave enhanced organic synthesis is used to promote the Green Chemistry concept with emphasis on the synthesis of isoquinolinones via microwave assisted Diels-Alder reaction.

5.1 List of Publications:
1. Gengan1 R M., Chuturgoon2 A.A., Mulholland3 D.A and Dutton2 M.F. 1999. Synthesis of Sterigmatocystin Derivatives and
Their Biotransformation to Aflatoxins by a Blocked Mutant of Aspergillus Parasiticus. Mycopathologia 144: 115-122.
2. Gengan1 R. M., Chuturgoon2 A.A., Mulholland3 D.A and Dutton2 MF. 2003. Synthesis of simple xanthones and their
inhibition of Aflatoxin B1 production in Aspergillus parasiticus. S.A.J.S. 99, 137-142.
3. Pillay S., Lindsay P., Lutchmiah S. and Gengan R.M., 2003. Dynamics and morphology of the ephemeral Mfolozi Estuary,
KZN, South Africa. S.A. Geog. J. Sept Issue. 245-267.
4. Gengan RM, A Chuturgoon and MF Dutton. 2006. Kinetics of the Oxidoreductase involved in the conversion of O-methylsterigmatocystin to aflatoxin B1. Preparative Biochemistry and Biotechnology. 36 (4), 297- 306.
5. Thangavela D, Ravindrana S, Gengan RM and Mohan PS. 2007. Simple efficient synthesis of pyranoquinoline alkaloids:
flindersine, khaplofoline, haplamine and their analogues. Journal of Chemical Research, February, 124-126.

5.2 Collaboration Linkages
1. Prof PS Mohan : Bharathiar University, Coimbatore, India.
2. Prof A Athar : University of Winnipeg, Canada.
3. Dr D Thangevel: University of South Korea.

1. Prof MF Dutton: University of Johannesburg.
2. Dr N Koorbanally: University of Kwa-Zulu Natal.
3. Ms S Juglal : Durban University of Technology.
4. Prof AA Chuturgoon: University of Kwa-Zulu Natal.

4.3 Team Members (Student Supervision)
1. Mr A James (DTech) Phytochemical and synthetic analogues of Indigenous plants
2. Ms N Nombewu (MTech) Analysis of Alkaloids in Root bark of Ilex Mitis by Hyphenated Techniques
3. Ms H Bhengu (MTech) Analysis of Alkaloids bark of Ilex Mitis by Hyphenated Techniques.

Bharathiar University
1. Mr P Pitchai (PhD).Photochemical Synthesis of Naphthyridine analogues by microwave technology.
2. Ms C Uvarani (MSc).Photochemical Synthesis of Quinolines by microwave technology.
3. R Sangeetha (Phd). Microwave Synthesis of Naphthyridine and Quinoline analogues.