STRUCTURAL AND ELECTRONIC CHARACTERIZATION OF M (DPPP)CL2 CATALYSTS WITH M=NI, PD, AND PT: A DFT STUDY

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BAHRI LALEH NAEIMEH; Ghambarian Mehdi

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Seminar: INTERNATIONAL SEMINAR ON POLYMER SCIENCE AND TECHNOLOGY
Year:2014 | Issue:11

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Title

STRUCTURAL AND ELECTRONIC CHARACTERIZATION OF M (DPPP)CL2 CATALYSTS WITH M=NI, PD, AND PT: A DFT STUDY

Author(s)

BAHRI LALEH NAEIMEH | Ghambarian Mehdi | Issue Writer Certificate

Keywords

GRIGNARD METATHESIS POLYMERIZATION

COUPLING REACTIONS

DPPP

DFT

NBO

QTAIM

Abstract

EXPERIMENTAL RESULTS INDICATE THAT THE METAL OF THE CATALYST STRONGLY AFFECTS THE KINETICS OF POLYMERIZATION AND THE REGIOREGULARITY OF SYNTHESIZED POLY-3-ALKYLTHIOPHENES IN M (DPPP) CL2 [DPPP: 1, 3-BIS (DIPHENYLPHOSPHINO) PROPANE] CATALYZED POLYMERIZATION OF 2, 5-DIBROMO-3-ALKYLTHIOPHENE MONOMERS. TO MAKE POSSIBLE ANALYZING SUCH EFFECTS IN MORE DETAIL, WE HAVE COMPUTATIONALLY INVESTIGATED ELECTRONIC STRUCTURE OF MOSTLY KNOWN DPPP INCLUDING CATALYSTS, M (DPPP) CL2, WITH M=NI, PD AND PT. TO THIS END, MOLECULAR STRUCTURE, PARTIAL CHARGE OF ATOMS, HOMO-LUMO ENERGY GAPS (DEHOMO-LUMO), AND THE VALUES OF THE ΡB, L1, L2, L3 AND Ñ2ΡB WERE FULLY DETERMINED BY DFT AND AIM ANALYSIS. RESULTS FROM MOLECULAR STRUCTURE ANALYSIS SHOWED THAT, BY REPLACING NI ATOM WITH PD AND PT, M-CL AND M-P BOND LENGTH INCREASE CONSIDERABLY, WHILE CL-M-CL ANGLE DECREASE SLIGHTLY. FURTHERMORE, DEHOMO-LUMO AND PARTIAL CHARGE ON METAL WERE DECREASED BY THIS ORDER NI<PD<PT. IN ADDITION, NI-P SHOWED LESS ELECTROSTATIC CHARACTERISTIC DUE TO LOWER ΡB, WHICH INDICATES MORE COVALENT CHARACTER OF THIS BOND IN NI (DPPP) CL2 CATALYST IN COMPARE WITH PD-P AND PT-P BONDS IN THEIR CORRESPONDING CATALYSTS.

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APA: Copy

BAHRI LALEH, NAEIMEH, & Ghambarian, Mehdi. (2014). STRUCTURAL AND ELECTRONIC CHARACTERIZATION OF M (DPPP)CL₂ CATALYSTS WITH M=NI, PD, AND PT: A DFT STUDY. INTERNATIONAL SEMINAR ON POLYMER SCIENCE AND TECHNOLOGY. SID. https://sid.ir/paper/918882/en

Vancouver: Copy

BAHRI LALEH NAEIMEH, Ghambarian Mehdi. STRUCTURAL AND ELECTRONIC CHARACTERIZATION OF M (DPPP)CL₂ CATALYSTS WITH M=NI, PD, AND PT: A DFT STUDY. 2014. Available from: https://sid.ir/paper/918882/en

IEEE: Copy

NAEIMEH BAHRI LALEH, and Mehdi Ghambarian, “STRUCTURAL AND ELECTRONIC CHARACTERIZATION OF M (DPPP)CL₂ CATALYSTS WITH M=NI, PD, AND PT: A DFT STUDY,” presented at the INTERNATIONAL SEMINAR ON POLYMER SCIENCE AND TECHNOLOGY. 2014, [Online]. Available: https://sid.ir/paper/918882/en

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