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Prof Nik Kaltsoyannis
Room 241
UCL Department of Chemistry
20 Gordon St
  • Professor of Computational Chemistry
  • Dept of Chemistry
  • Faculty of Maths & Physical Sciences
Research Themes
Research Summary
Our research focuses on the computational investigation of the electronic and geometric structure and reactivity of molecules from all areas of the periodic table, with particular emphasis on heavy element chemistry. We employ a variety of techniques, primarily density functional theory and multiconfigurational ab initio methods. We are particularly interested in linking our research with experimental projects in order to achieve a more complete understanding than is possible from either approach working in isolation.
We are interested in applying the Quantum Theory of Atoms in Molecules (http://www.chemistry.mcmaster.ca/bader/) to the bonding in heavy element molecules. Assessing the extent of ionicity/covalency in f element bonding is not always straightforward, and the QTAIM is a very useful tool to this end, as set out in several of our recent papers, e.g. Dalton Transactions 39 (2010) 6719, Dalton Transactions 40 (2011) 124, Journal of the American Chemical Society 133 (2011) 9036 and Journal of the American Chemical Society 133 (2011) 15358.
Another area of interest is the electronic structure of the iconic organometallic sandwich molecule cerocene and its actinide analogues. A hotly contested debate as to the oxidation state of the Ce atom has played out in the literature over the past two decades, with many experimental and theoretical techniques being trained on this target. In the mid 1990s, we were part of the experimental team that conducted X ray absorption spectroscopic studies (Journal of the American Chemical Society 118 (1996) 13115) of cerocene and, more recently, conducted an EPSRC funded theoretical investigation of cerocene and An(eta-8C8H8)2 (An = Th-Cm), which employed state of the art multiconfigurational quantum chemical techniques (Journal of Physical Chemistry A 113 (2009) 2896 and 8737). This computational work has conclusively established that cerocene is a Ce(IV) compound with a multiconfigurational ground state, has reconciled the conflicting experimental and theoretical data, and shown that the multiconfigurational character of the ground states of the actinide analogues increases as the 5f series is crossed.
Hydrogen has been suggested as a clean energy carrier to be used in combination with hydrogen fuel cells in many forms of road vehicles from motor bikes to buses. However, the implementation of hydrogen as a fuel has met with several practical difficulties, and it has therefore been suggested to incorporate a material into the storage tank that binds to the hydrogen and increases the hydrogen storage capacity of the tank. A storage material–H2 binding enthalpy of between 20 and 40 kJmol-1 is ideal and, to achieve this, the incorporation of transition metal fragments into storage materials is being explored, such that the TM–H2 interaction occurs via the Kubas interaction. This process involves σ-donation from the filled H H σ-bonding orbital into an empty d orbital of a metal, and simultaneous π-back-donation from a filled metal d orbital into the vacant σ* anti-bonding orbital of the H2 molecule (similar to the synergic bonding described by the Dewar-Chatt-Duncanson model for the interaction of, for example, CO with transition metals). In collaboration with experimentalists at the Sustainable Environment Research Centre at the University of Glamorgan, we are probing the electronic structure of molecular models for the TM–H2 binding sites in potential hydrogen storage materials, and have established that Kubas binding is indeed occurring in these systems. This work has been published in the Journal of the American Chemical Society 132 (2010) 17296, Chemistry, A European Journal 18 (2012) 1750 and Dalton Transactions 41 (2012) 8515 (cover article).
Teaching Summary
I chair the Board of Examiners for the UCL Natural Sciences degree programmes (http://www.ucl.ac.uk/natural-sciences/homepage/)
I am a member of the physical chemistry section and lecture on:
CHEM1001 (http://www.ucl.ac.uk/chemistry/undergraduate/courses/synopses/year1/chem1001)
CHEM2301 (http://www.ucl.ac.uk/chemistry/undergraduate/courses/synopses/year2/chem2301)
CHEM3042 (http://www.ucl.ac.uk/silva/chemistry/undergraduate/courses/synopses/year3/chem3042).
01-OCT-2007 Professor of Computational Chemistry Department of Chemistry University College London, United Kingdom
01-OCT-2003 – 30-SEP-2007 Reader in Computational Chemistry Department of Chemistry University College London, United Kingdom
01-OCT-2000 – 30-SEP-2003 Senior Lecturer Department of Chemistry University College London, United Kingdom
01-SEP-1994 – 30-SEP-2000 Lecturer Department of Chemistry University College London, United Kingdom
01-JUL-1993 – 31-AUG-1994 NATO/SERC Post-doctoral Fellow Actinide Chemistry Group Lawrence Berkeley National Laboratory, United States
01-OCT-1992 – 30-JUN-1993 University Post-doctoral Fellow Department of Chemistry The Ohio State University, United States
Academic Background
1992 DPhil Doctor of Philosophy – Chemistry University of Oxford
1989 BA Hons Bachelor of Arts (Honours) – Chemistry University of Oxford
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