Title :
Analysis of intermolecular interactions in progesterone and 17α-hydroxyprogesterone crystals
Author :
Cherkasova, O.P. ; Minaev, B.F. ; Baryshnikov, G.V. ; Tkachenko, L.I. ; Minaeva, V.A. ; Smirnova, Irina N. ; Sapozhnikov, D.A. ; Kargovsky, A.V. ; Shkurinov, Alexander P.
Author_Institution :
Inst. of Laser Phys., Novosibirsk, Russia
Abstract :
The total energy of intermolecular hydrogen bonds in 17α-hydroxyprogesterone crystal (17HP) estimated on the basis of the DFT/B3LYP calculations is significantly higher than that in progesterone crystal.
Keywords :
density functional theory; hydrogen bonds; intermolecular forces; molecular biophysics; organic compounds; total energy; 17α-hydroxyprogesterone crystals; DFT/B3LYP calculations; intermolecular hydrogen bonds; intermolecular interactions; progesterone crystals; total energy; Absorption; Biochemistry; Cooling; Crystals; Educational institutions; Hydrogen; Temperature sensors;
Conference_Titel :
Infrared, Millimeter, and Terahertz Waves (IRMMW-THz), 2013 38th International Conference on
Conference_Location :
Mainz
DOI :
10.1109/IRMMW-THz.2013.6665632
