TY - JOUR
T1 - Comparison between Optimized and Crystal Structures of R5135, a Potent Steroidic GABA-A Antagonist
T2 - Ab Initio Molecular Orbital Charge Population Analysis
AU - Boulanger, Thierry
AU - Vercauteren, Daniel
AU - Evrard, Guy
AU - Durant, François
N1 - Publication code : **RES. ACAD.
PY - 1989
Y1 - 1989
N2 - The molecular structure of hydroxy-3α imino-16 5β-aza-17 androstanone-11, R5135, a potent steroidic GABA-A antagonist, has been optimized using the semi-empirical MNDO method. Its crystal structure has been solved by X-ray diffraction. Theoretical and experimental structural results are compared. Using both geometries, ab initio MO calculations have been applied within the STO-3G basis set to quantify the electronic structure. The results of the Mulliken charge population analysis show a good agreement between the computed atomic charges and interatomic overlap populations for both structures. These values are finally compared with those reported earlier for GABA.
AB - The molecular structure of hydroxy-3α imino-16 5β-aza-17 androstanone-11, R5135, a potent steroidic GABA-A antagonist, has been optimized using the semi-empirical MNDO method. Its crystal structure has been solved by X-ray diffraction. Theoretical and experimental structural results are compared. Using both geometries, ab initio MO calculations have been applied within the STO-3G basis set to quantify the electronic structure. The results of the Mulliken charge population analysis show a good agreement between the computed atomic charges and interatomic overlap populations for both structures. These values are finally compared with those reported earlier for GABA.
U2 - 10.1016/0022-2860(89)85087-2
DO - 10.1016/0022-2860(89)85087-2
M3 - Article
SN - 0022-2860
VL - 212
SP - 315
EP - 322
JO - Journal of molecular structure
JF - Journal of molecular structure
ER -