Conformational landscape of platinum(II)-tetraamine complexes: DFT and NBO studies

Austin B. Yongye; Marc A. Giulianotti; Adel Nefzi; Richard A. Houghten; Karina Martínez-Mayorga

doi:10.1007/s10822-010-9328-6

Conformational landscape of platinum(II)-tetraamine complexes: DFT and NBO studies

Austin B. Yongye, Marc A. Giulianotti, Adel Nefzi, Richard A. Houghten, Karina Martínez-Mayorga

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Abstract

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 (θ) and C24-C17-C31-C48 (ψ) employing a grid resolution of 30°. 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.

Original language	English (US)
Pages (from-to)	225-235
Number of pages	11
Journal	Journal of Computer-Aided Molecular Design
Volume	24
Issue number	3
DOIs	https://doi.org/10.1007/s10822-010-9328-6
State	Published - Mar 2010
Externally published	Yes

Bibliographical note

Funding Information:
Acknowledgments This work was supported by the State of Florida, Executive Officer of the Governor’s Office of Tourism, Trade and Economic Development, and by the National Science Foundation (CHE0455072 to R.A.H.). The authors thank the Florida State University High Performance Computing Facility for supercomputing time and Dr. Carmen Ortega-Alfaro for insightful discussions.

Keywords

Conformational analysis
Natural bond orbital
Platinum(II)-tetraamine complexes
Potential energy surface

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10.1007/s10822-010-9328-6

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title = "Conformational landscape of platinum(II)-tetraamine complexes: DFT and NBO studies",

abstract = "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 (θ) and C24-C17-C31-C48 (ψ) employing a grid resolution of 30°. 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.",

keywords = "Conformational analysis, Natural bond orbital, Platinum(II)-tetraamine complexes, Potential energy surface",

author = "Yongye, \{Austin B.\} and Giulianotti, \{Marc A.\} and Adel Nefzi and Houghten, \{Richard A.\} and Karina Mart{\'i}nez-Mayorga",

note = "Funding Information: Acknowledgments This work was supported by the State of Florida, Executive Officer of the Governor{\textquoteright}s Office of Tourism, Trade and Economic Development, and by the National Science Foundation (CHE0455072 to R.A.H.). The authors thank the Florida State University High Performance Computing Facility for supercomputing time and Dr. Carmen Ortega-Alfaro for insightful discussions.",

year = "2010",

month = mar,

doi = "10.1007/s10822-010-9328-6",

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AU - Yongye, Austin B.

AU - Giulianotti, Marc A.

AU - Nefzi, Adel

AU - Houghten, Richard A.

AU - Martínez-Mayorga, Karina

N1 - Funding Information: Acknowledgments This work was supported by the State of Florida, Executive Officer of the Governor’s Office of Tourism, Trade and Economic Development, and by the National Science Foundation (CHE0455072 to R.A.H.). The authors thank the Florida State University High Performance Computing Facility for supercomputing time and Dr. Carmen Ortega-Alfaro for insightful discussions.

PY - 2010/3

Y1 - 2010/3

N2 - 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 (θ) and C24-C17-C31-C48 (ψ) employing a grid resolution of 30°. 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.

AB - 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 (θ) and C24-C17-C31-C48 (ψ) employing a grid resolution of 30°. 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.

KW - Conformational analysis

KW - Natural bond orbital

KW - Platinum(II)-tetraamine complexes

KW - Potential energy surface

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Conformational landscape of platinum(II)-tetraamine complexes: DFT and NBO studies

Abstract

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Keywords

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