Mercedes Alonso: Research

My  research  is  focused  on  the application  of  quantum  chemical  methods  to  investigate  the structure,  reactivity  and  properties  of  organic  and  organometallic  compounds  of  biological  and technological interest.  I  combine  theoretical  and  computational  tools  to  study  chemical  systems and  reactions  for  applications  in  molecular  electronics,  catalysis  and  biomedicine. I  develop conceptual  models  for  the rational  design  of  (bio)molecules  and  materials  with  optimal  and specific  properties. In  the  field  of aromaticity,  my  research  interests  include  the  development, implementation  and  application  of  new  aromaticity  indices  to  quantify  Hückel  and  Möbius aromaticity.  I  am  involved  in interdisciplinary  research  networks  and my  research  is  often done  in  close  collaboration  with  experimental  groups  from  different  disciplines,  including chemistry, physics and biology.

Since September 2011, I am working as a postdoctoral research associate at the Vrije Universiteit Brussel  (VUB)  funded  by  the  Marie  Curie  research  network  and  the  Research  Foundation Flanders. During  this  period,  I  established  new  research  lines  in  the  ALGC  research  group focused on the rational design of π-conjugated materials for high-performance electronic devices, organometallic  chemistry  and  noncovalent  interactions  in  organic  and  biological  systems. Since 2016, I am appointed as 10%ZAP at the VUB.

In  the  field  of  organic  electronics,  the  ongoing  research  project  aims  to  ultimately  develop  a novel  type  of molecular  switches  involving  a  topological  transformation  between  Hückel  and Möbius structures.  More  specifically,  we  aim  to  (i)  identify  the  switching  mechanism  for  bistable and tristable expanded porphyrins and effective stimuli for triggering Hückel-Möbius topological switches, (ii) establish the structure–property relationship between molecular topology, aromaticity and nonlinear optical properties for these compounds, (iii) propose topology-controlled expanded porphyrins  and  transition  metal  complexes  with  tunable  electronic  and  optical  properties  for efficient molecular switching devices and (iv) computationally explore the electrical conductance for the different states of the most promising topological switches.

Another  research  topic  concerns  the  understanding  of the  strength  and  nature  if noncovalent interactions  involving aromatic and aliphatic groups in close  collaboration with Dr.  Contreras-García (CNRS, Paris). Through the application of dispersion-corrected density functional theory, energy decomposition analysis and the non-covalent interaction method, we have identified new types  of  noncovalent  interactions  that  are  currently  being  exploited  in  the  design  of  novel carbon-based  materials  and  peptidomimetics  in  collaboration  with  experimental  groups.  In  this field,  we  have  recently  proposed  a  new  method  to  characterize  the  hydrogen  bonds  in  proteins that outperform conventional methods. 

Finally,  part  of  my  research  ALGC  is  devoted  to  the  theoretical  study  of low-valent  main-group  metal  complexes  for  applications  as  catalysts  in  collaboration  with  Prof.  Dostál  and Prof. Ruzicka from the University of Pardubice (Czech Republic). We are particularly interested in using high-level theoretical methods to study the electronic structure and bonding of reactive main group species to obtain mechanistic insight into the reactions they undergo.




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