Title
The inhomogeneous electron liquid in the ligand oestradiol compared and contrasted with that in oestrone
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
London ,
Subject
Physics
Chemistry
Source (journal)
Physics and chemistry of liquids. - London
Volume/pages
50(2012) :2 , p. 271-277
ISSN
0031-9104
ISI
000304271100012
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Following earlier theoretical work on a candidate hormone bonded with the Ru complex NAMI-A, here, we begin an extension to involve the ligand oestradiol. In particular, we shall compare and contrast the ground-state inhomogeneous electron liquid in oestradiol with that in the closely related hormone; oestrone. Both these systems are studied quantum-chemically at the level of restricted Hartree-Fock theory (RHF). In each case, the equilibrium geometries are recorded in tabular form. The sum of the RHF-occupied eigenvalues is related to the ground-state energy of the electron liquid in each case. Finally, a brief qualitative discussion is added of the way the ligand oestradiol can cause dimerisation of oestrogen receptors and its likely interest for cell biology and for human breast cancer.
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