3rd International Conference on Chemo and BioInformatics, Kragujevac, September 25-26. 2025. (pp. 668-671)
АУТОР(И) / AUTHOR(S): Mila Stojanović
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DOI: 10.46793/ICCBIKG25.668S
САЖЕТАК / ABSTRACT:
Aromatic-aromatic interactions have great importance in biochemical processes. The study of the Cambridge Structural Database (CSD) reveals that most hydroquinone- hydroquinone interactions occur at large horizontal displacements. It was found that stacking interactions at large horizontal displacements could form additional interactions with the surroundings in crystal structures. Interaction energies for six crystal structures from the CSD have been calculated using the B2PLYP-D3-BJ method and def2-TZVP basis set. The strongest interaction energy has been obtained for a crystal structure at a small horizontal displacement, while a slightly weaker interaction energy has been obtained for a crystal structure at a large horizontal displacements. The calculated interaction energies for crystal structures at large horizontal displacements are in the range from -2.57 kcal/mol to -4.02 kcal/mol, while for the crystal structures at small horizontal displacements, the calculated interaction energies are in the range from -1.57 kcal/mol to -5.31 kcal/mol.
КЉУЧНЕ РЕЧИ / KEYWORDS:
stacking interactions, CSD, hydroquinone, large horizontal displacement
ПРОЈЕКАТ / ACKNOWLEDGEMENT:
This work was supported by the Ministry of Science, Technological Development and Innovation of the Republic of Serbia (Contract numbers: 451-03-136/2025-03/ 200168 and 451-03-136/2025-03/ 200288). HPC resources and services used in this work were partially provided by the IT Research Computing group in Texas A&M University at Qatar.
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