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1998
ACL
doi
F.HAMSA REGUIG, A.KRALLAFA, D.BORMANN, B.KHELIFA
,
'Electronic and structural properties of cholesteryl acetates'
, Comput. Mater. Sci. 9 403-410 (1998) doi:
10.1016/s0927-0256(97)00195-x
Electronic and structural properties of the cholesteryl acetate are investigated using semi-empirical quantum calculation. In the present article we perform an energy minimization through series of different configurations and a particular attention is given to the steroid ring structures. Different orientations and directions for the acetyl and the iso-octyl groups are observed for the suggested configurations. A comparison between calculated and experimental data show that the method not often used for large molecules is reliable and yields to values of bond lengths and bond angles close to those obtained by neutron diffraction at low temperature.