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Kathrin Helen Hopmann

Researcher
Image of Kathrin Helen Hopmann
Phone +47 776 23109
Room C-325
Postal address CTCC Department of Chemistry University of Tromsø N-9037 Tromsø Norway

RESEARCH TOPICS (details)

  • Transition Metal-Catalyzed Reactions
  • Enzymatic catalysis
  • Spectroscopic and magnetic properties

The driving force in my research is the desire to elucidate the detailed nature of chemical reactions. During my undergraduate studies (2000-2004, Århus University, DK and Karolinska Institute, SE), I performed experimental work in the areas of biochemistry/molecular biology. During my Ph.D. studies (2004-2008, KTH, SE), I shifted towards computational chemistry, focusing on modelling of enzymatic reactions. In my postdoc studies and my current researcher position (2008-, University of Tromsø, NO), I have continued to pursue my interest in catalysis, mainly through modeling of (bio)inorganic reactions. I am very interested in aspects related to chirality, including the selective synthesis of chiral compounds (asymmetric catalysis) and methods to assign absolute configurations, such as chiroptical spectroscopy.

PUBLICATIONS

See all publications, ORCID: 0000-0003-2798-716X or ResearcherID: F-2128-2015

FUNDING

2017 - 2020 CHOCO: Sustainable Catalysts for Homogeneous CO2 Conversion. Recruitment grant from the Tromsø Research Foundation. Project webpage: site.uit.no/choco

2014 - 2018 DeFACTO: Eeny, meeny, miny, moe: Selectivity-determining factors in asymmetric catalysis. Young research talent grant from the Research Council of Norway.

TEACHING

My teaching portfolio is found at: digitalmappe.uit.no/kathrinhopmann

NEWS (see also the News page on site.uit.no/choco)

January 2017

We have an open PhD position in our group! See: http://www.ctcc.no/news/2017/open-phd-position.html

December 2016

The Tromsø Research Foundation awarded the 2016 recruitment grant to Kathrin H. Hopmann for the CHOCO project. For details about the project and pictures from the ceremony, see our project website at site.uit.no/choco and our facebook page at https://www.facebook.com/CHOCO.UIT/

November 2016

We have been asked to design the cover page of the current issue of Organometallics (28. Nov, 2016). As Organometallics is turning 35 this year, all covers have the theme 'Then and Now'. Our cover focuses on the development of 'quantum organometallics' during the last 4 decades. See also our research article from the same issue: http://pubs.acs.org/doi/abs/10.1021/acs.organomet.6b00377

Oktober 2016

I am grateful to have been included in Anna Krylov's directory: Women in theoretical/computational chemistry, material science, and biochemistry !

September 2016

Benchmarking takes time, but it is important! We have analyzed different computational protocols for modelling of iridium-catalyzed reactions (10.1021/acs.organomet.6b00377). Clearly, PBE-D type functionals perform best. This Organometallics article is open access and accessible to everyone interested. :)

 

August 2016

► A new study of substitution reactions in titanium complexes, together with our South African collaborator Prof. J. Conradie and visiting student Sonja Tischlik (University of Konstanz): http://www.sciencedirect.com/science/article/pii/S0020169316304868

 March 2016

We have collaborated on studying the cleavage of purines in Human Purine Nucleoside Phosphorylase: http://pubs.acs.org/doi/abs/10.1021/acs.biochem.5b01347

June 2015

Open Ph.D. position in Computational Chemistry in our group!  The position involves research on enzymes and rational enzyme design for altered activity/selectivity.

For details please see: http://www.jobbnorge.no/en/available-jobs/job/115435/phd-candidate-in-computational-chemistry-at-the-department-of-chemistry

Application deadline 17.08.2015. Looking forward to your application!

Mai 2015

► We have studied cooperative iron-Brønsted acid catalysis, with a computational model of 160 atoms! (Chem. Eur. J, DOI: 10.1002/chem.201500602). We clarify the mechanism and analyze the noncovalent interactions involved in determining the stereoncontol in imine hydrogenations (interestingly, DFT-D provides excellent agreement with experimental enantioselectivities!). 

February 2015

► A review from our group that might be of interest to both computational chemists and experimentalists working in the field of asymmetric catalysis:

"Quantum chemical studies of asymmetric reactions: Historical aspects and recent examples"

which was published in the special issue of IJQC 'Female Excellence in Theoretical and Computational Chemistry'. Have a look at the editorial as well, where we describe some examples of implicit bias against women in science: http://onlinelibrary.wiley.com/doi/10.1002/qua.24961/full

November 2014

Open POST DOC position for three years in our group!

For details please see: http://www.jobbnorge.no/en/available-jobs/job/107325/postdoctoral-fellow-in-computational-chemistry

Application deadline 04.12.2014. Looking forward to your application!

June 2014
Isomerization can influence hydrogenation enantioselectivities! We have previously shown that alkene isomerization can affect the enantiomeric excess obtained in hydrogenations with cobalt-complexes.  Now we show for iridium-PHOX complexes, that the isomerization between substrate-coordinated catalyst species can affect the stereochemical outcome. At lower temperature, the isomerization barrier increases, implying that the enantiomeric excess is not only governed by the relative barrier heights for hydrogenation (an assumption often made).
May 2014
Open PhD position in Computational Chemistry! There is an open position in our group, focusing on DFT modelling of enantioselective transition-metal catalyzed reactions. Application deadline is 12.06.2014. For more information see the announcement on jobbnorge. (Please note: there is no longer the need to send application documents physically, only electronically! :-) Looking forward to your application!!

April 2014
► The CTCC annual report 2013 has been published! We have contributed a highlight on our research (See The new ABC of chemistry - Asymmetric Base-metal Catalysis)
March 2014
►Finally, we published the full reaction mechanism of Nitrile Hydratase! 6 years after proposing it in my PhD thesis, the cyclic intermediate is out there. In addition,we predict a reversible disulfide as part of the reaction mechanism! This paper has been noticed on scientific blogs, see e.g.: http://nzomics.blogspot.no/

     

January 2014
Iridium-mediated asymmetric imine hydrogenation remains an intriguing topic! We have reviewed the current knowledge on mechanistic details. Surprisingly, most mechanisms (including our own) predict that imines are hydrogenated without coordinating to the metal! The selectivity-determining factors then constitute weak non-bonding interactions.

November 2013
Base-metal catalyzed reactions involving open-shell systems are particularly interesting! We have studied two diradical cobalt complexes, explained their activation and deactivation routes and their full hydrogenation mechanism. We predict that the selectivity of this system is affected by a competing alkene isomerization reaction!

       

 

Published Jan. 31, 2012 1:22 PM - Last modified Feb. 1, 2017 12:11 PM