2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023 (633-636)
АУТОР(И) / AUTHOR(S): Bogdan K. Pantelić, Snežana D. Zarić, Jelena M. Živković
Е-АДРЕСА / E-MAIL: szaric@chem.bg.ac.rs
DOI: 10.46793/ICCBI23.633P
САЖЕТАК / ABSTRACT:
Noncovalent interactions of halogen atoms in halogen substituted bipyridines have been studied by analyzing crystal structures in the Cambridge Structural Database (CSD). The study included both non-coordinated and coordinated halogen substituted bipyridines. The analysis has shown that the most frequent interactions of halogens are with hydrogen and carbon atoms from the surroundings. Halogen-halogen interactions are in less than 20% for both coordinated and non-coordinated bipyridines. The distribution of d(D_A) distance for coordinated and non-coordinated bipyridines depends on the position of the halogen atom; at position 1 d(D_A) distance shows maxima at 3.8 – 3.9 Å, at position 2 d(D_A) maxima are 3.7 – 3.8 Å and 3.6 – 3.7 Å, at position 3 d(D_A) maxima are 3.3 – 3.4 Å and 3.7 – 3.8 Å, at position 4 d(D_A) maxima are 3.5 – 3.6 Å and 3.7 – 3.8 Å. The distribution of α angle for all cases shows peaks at 110-120 ̊. Since interactions are quite bent and maxima of d(D_A) distances are greater than 3.3 Å, interactions are expected to be weak. The most frequent metal for coordinated bipyridines with halogens at positions 2, 3 and 4 is ruthenium while with halogens at position 1 is copper.
КЉУЧНЕ РЕЧИ / KEYWORDS:
CSD, bipyridines, halogens, noncovalent interactions
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