期刊
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
卷 24, 期 3, 页码 225-235出版社
SPRINGER
DOI: 10.1007/s10822-010-9328-6
关键词
Conformational analysis; Platinum(II)-tetraamine complexes; Natural bond orbital; Potential energy surface
资金
- State of Florida, Executive Officer of the Governor's Office of Tourism, Trade and Economic Development
- National Science Foundation [CHE0455072]
The potential energy surfaces of chiral tetraamine Pt(II) coordination complexes were computed at the B3LYP/LANL2DZ level of theory by a systematic variation of two dihedral angles: C12-C15-C34-C37 (theta) and C24-C17-C31-C48 (psi) employing a grid resolution of 30A degrees. Potential energy surfaces calculated using density functional theory methods and Boltzmann-derived populations revealed strong preference for one diasteromer of each series studied. In addition, natural bond orbital analysis show that the minima are stabilized predominantly by a combination of electronic interactions between two phenyl groups, the phenyl groups and the Pt2+ ion, as well as with the amine groups. Additional experimental characterization of the diasteroisomers studied here is in progress and will permit further molecular modeling studies with the appropriate stereochemistry.
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