College of Science and Health > Faculty & Staff > Faculty A-Z > Ruben Parra

Ruben D. Parra

Dr. Parra's website and link to publications

Classes Taught
  • General Chemistry
  • Organic Chemistry
  • Physical Chemistry
  • Computational Chemistry
  • Inorganic Chemistry
Research Interests
Dr. Parra’s research focuses on the investigation of inter- and intra-molecular interactions using computational methodologies based on molecular orbital theory and density functional theory. Of primary interest has been the study of non-additive or cooperative effects in hydrogen bonding interactions, and the study conformations of molecules and the binding of metal ions by macromolecules. Dr. Parra’s research has expanded to include other noncovalent interactions like the halogen bonding. The computational design and systematic investigation of supramolecular structures using halogen bonds with the potential to bind metal ions is also an area of interest in Parra’s research.

The nature and strength of noncovalent interactions are examined using Molecular orbital and density functional theory and by means of descriptors based on the Quantum Theory of Atoms in Molecules, QTAIM, and the Natural Bond Orbital, NBO, analyses among other tools.

Select Publications
Note: DePaul student co-authors underlined

Recent Refereed Journal Articles (2022 up to October 2024)

  • R. D. Parra, Cooperativity and halonium transfer in the ternary NCI···CH3I···−CN halogen-bonded complex: An ab initio gas phase study. J Mol Model 2024, 30, 363.
  • R. D. Parra, “Alkali Metal-Ion Binding by a Model Macrocycle Containing a C-I···N Halogen Bonded Network: A DFT Study of C-I···M+ and N···M+ Binding Interactions, M+ = Li+, Na+, K+, and Rb+” Inorganics 2024, 12(6), 161.
  • R. D. Parra, “A Model Halogen-Bonded Network as a Potential Tube-like Host for Li+: A DFT Study” Inorganics 2024, 12(1), 16.
  • R. D. Parra, “Hydrogen-Bond-Driven Peptide Nanotube Formation: A DFT Study” Molecules 2023, 28(17), 6217.
  • R. D. Parra, “Bracelet-like Complexes of Lithium Fluoride with Aromatic Tetraamides, and Their Potential for LiF-Mediated Self-Assembly: A DFT Study” Molecules 2023, 28(12), 4812.
  • R. D. Parra, E. Rodriguez, “Na+ binding by benzyl halides: A DFT study” Computational and Theoretical Chemistry, COMPTC 1225 (2023) 114155.
  • R. D. Parra, S. J. Grabowski, “Enhancing Effects of the Cyano Group on the C-X∙∙∙N Hydrogen or Halogen Bond in Complexes of X-Cyanomethanes with Trimethyl Amine: CHn(CN)3-nX∙∙∙NMe3, (n = 0-3; X = H, Cl, Br, I)” Int. J. Mol. Sci. 2022, 23(19), 11289.
  • S. J. Grabowski, R. D. Parra, “Sandwich triple-decker and other sandwich-like complexes of cyclopentadienyl anions with lithium or sodium cations” Molecules 2022, 27(19), 6269.
  • R. D. Parra, “Halogen-bonded driven tetra-substituted benzene dimers and trimers: Potential hosts for metal ions” Sci (2022) 4, 1-9.
  • R. D. Parra, “Cooperative strengthening of the halogen bond in cyclic clusters of iodine monofluoride, (IF)n (n = 3–8): From a closed-shell interaction, F-I∙∙∙F, to a
    symmetric partly covalent interaction, F∙∙∙I∙∙∙F” Chemical Physics Letters, 803 (2022) 139825

Service and Professional Activities
  • Director of the University Office for Teaching, Learning and Assessment (2011-2018), DePaul University
  • Interim Associate Provost for Diversity and Inclusion (2019-2020), DePaul University
  • Interim Chair of the Psychology Department (2024-present), DePaul University
Professional Society Memberships
  • American Chemical Society (ACS)
  • Professional Organization Development
  • International Society for the Scholarship of Teaching and Learning