ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
A self-consistent modified extended Hückel (SC-MEH) MO method has been extended to study the electronic structure and bonding in the complex ions: PtC42-, Pt(NH3)42+, cis-Pt(NH3)2Cl2, trans-Pt(NH3)2Cl2, and Pt(CN)42-, in which the atomic basis functions were derived from the published relativistic Dirac-Fock functions. Both quasirelativistic (in the frozen spin approximation) and nonrelativistic calculations were made to include the 5s 5p 5d 6s and 6p levels of Pt and the nsnp valence levels of the ligands. Similar calculations have been completed in the nonrelativistic mode for Pt(NH3)2 (OH2)L and Pt(NH3)2L2, where L is the monodentated bond at the N-7 position of guanine in DNA and L2 are the bidentated bonds at the N-7 and O-6 guanine sites, respectively. Based on these initial results specific conclusions have been made regarding a proposed biochemical mechanism that has been advanced to explain the unique anticancer activity of cis-Pt(NH3)2 Cl2 (DDP).
Zusätzliches Material:
4 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560180217
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