2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023 (35-38)
АУТОР(И) / AUTHOR(S): Milan R. Milovanovic, Jelena M. Zivković, Dragan B. Ninković, Jelena P. Blagojević, Snežana D. Zarić
Е-АДРЕСА / E-MAIL: milovanovicmilan11@gmail.com
DOI: 10.46793/ICCBI23.035M
САЖЕТАК / ABSTRACT:
Considering the properties of water and benzene molecules, one can expect very different benzene/benzene and water/water interactions. Benzene does not have a dipole moment, while water does. Analysis of the data in the crystal structures in the Cambridge Structural Database (CSD) revealed the most frequent benzene/benzene and water/water geometries. The majority of the benzene/benzene interactions in the crystal structures in the CSD are stacking interactions with large horizontal displacements, and not geometries that are minima on benzene/benzene potential surface. A large number of the water/water contacts in the CSD are hydrogen bonds, 70% of all attractive water/water interactions. In addition, water/water contacts with two water forming antiparallel interactions are 20% of all attractive water/water contacts. In these contacts, the O-H bonds of water molecules are in antiparallel orientation. In benzene/benzene interactions at large horizontal displacements, two C-H bonds also are in the antiparallel orientation. This shows that although the two molecules are different, both of them form antiparallel interactions with a local O-H and C-H dipole moments.
КЉУЧНЕ РЕЧИ / KEYWORDS:
H-bond, T-shaped, stacking, noncovalent
ЛИТЕРАТУРА / REFERENCES:
- M. R. Milovanović, I. M. Stanković, J. M. Živković, D. B. Ninković, M. B. Hall, S. D. Zarić., Water: new aspect of hydrogen bonding in the solid state. IUCrJ, 9 (2022), 639-647.
- 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.
- G. V. Janjić, D. Ž. Veljković, S. D. Zarić., Water/aromatic parallel alignment interactions. Significant interactions at large horizontal displacements, Crystal Growth & Design, 11 (2011), 2680–2683.