Abstract

The comparative structural modeling of vitamins D₃ containing sulfur, selenium and tellurium in oxygen site has provided detailed information about the bond lengths and bond angles, filling the gap in the structural characteristics of virtual VD₃ variants. The investigation using the molecular mechanics technique with good approximation confirmed the information available on X-ray refinements for the natural VD₃. It was shown that Ch-H and Ch-C bond lengths grow in parallel with the increasing chalcogen ionic radii and practically insensitive to the presence of the organic moiety. These findings demonstrate a higher polarity of VD₃S-H, VD₃Se-H and VD₃Te-H as compared to VD₃. It maybe suggested that enhanced polarity can have a positive impact on hydroxylation processes.

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