Ab initio calculation of the electronic structure and equilibrium geometry of cortisol and its derivatives

摘要

The molecular geometries of a series of steroid hormones including cortisol, 9alpha-fluorocortisol, 6alpha-fluorocortisol, and 9alpha-chlorocortisol were optimized by 3-21G and 6-31G ab initio calculations. The results of calculations on both levels are well consistent with each other with the experiment. The conformational changes and electron density redistribution occurring in going from cortisol to its 6alpha-and 9alpha- halo derivatives were discussed. A conclusion was made that the O and F atoms can participate in hydrogen bondin with the corresponding structural groups of glucocorticoid receptors.