2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023 (645-648)
АУТОР(И) / AUTHOR(S): Jelena P. Blagojević Filipović, Dragan B. Ninković, Snežana D. Zarić
Е-АДРЕСА / E-MAIL: jbfilipovic@chem.bg.ac.rs
DOI: 10.46793/ICCBI23.645BF
САЖЕТАК / ABSTRACT:
Noncovalent interactions at large distances play an important role in molecular recognition processes, early steps of protein folding or the design of supramolecular structures. Plateaus or even shallow minima can occur at potential energy curves of stacking interactions between certain ring types. Stacking interactions at large horizontal displacements are also frequently found in crystal structures of various rings. In this work, we discuss how horizontal displacement affects stacking interactions on the basis of interaction energy calculations and energy decomposition analysis performed by Symmetry-Adapted Perturbation Theory (SAPT). We compared aromatic/aromatic to aromatic/aliphatic stacking as well as stacking interactions involving resonance-assisted hydrogen bridged (RAHB) rings, including RAHB/RAHB and RAHB/aromatic interactions. Among RAHB rings we observed different behavior of polar and nonpolar RAHB molecules. A comparison of aromatic/aromatic and aromatic/aliphatic systems provides an insight into fundamental differences in the nature between these two interaction types. W hile comparing stacking involving RAHB rings we can observe the difference between polar and nonpolar RAHB rings.
КЉУЧНЕ РЕЧИ / KEYWORDS:
stacking at large horizontal displacements, SAPT calculations, RAHB rings
ЛИТЕРАТУРА / REFERENCES:
- D. B. Ninković, J. P. Blagojević Filipović, M. B. Hall, E. N. Brothers, S. D. Zarić, What Is Special about Aromatic−Aromatic Interactions? Significant Attraction at Large Horizontal Displacement, ACS Central Science, 6 (2020) 420-425.
- J. P. Blagojević Filipović, M. B. Hall, S. D. Zarić, Stacking Interactions of Resonance-Assisted Hydrogen-Bridged rings. A Systematic Study of Crystal Structures and Quantum
- R. M. Parrish et al. PSI4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability, J. Chem. Theory Comput. 13 (2017) 3185–3197.
- J. P. Blagojević Filipović, S. D. Zarić, Significant Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings at Large Horizontal Displacements, Cryst. Growth Des. 21 (2021) 4947–4958.