STEREOSPECIFIC POLYMERIZATION OF 3- BUTHYTHIOPHENE: A DFT STUDY

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Mirmohammadi Seyed Amin; Poater Albert; CAVALLO LUIGI; BAHRI LALEH NAEIMEH

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Seminar Paper

Paper Information

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

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Title

STEREOSPECIFIC POLYMERIZATION OF 3- BUTHYTHIOPHENE: A DFT STUDY

Author(s)

Mirmohammadi Seyed Amin | Poater Albert | CAVALLO LUIGI | BAHRI LALEH NAEIMEH | Issue Writer Certificate

Keywords

DFT CALCULATIONS

GRIM- POLY3

ALKYLTHIOPHENE (P3AT)

REGULARITY

GRIGNARD

Abstract

IN THIS STUDY WE HAVE INVESTIGATED COMPUTATIONALLY THE MECHANISM OF POLYMERIZATION OF 2, 5-DIBROMO 3-BUTYLTHIOPHENE (1) VIA GRIM METHOD, WITH A FOCUS ON THE ORIGIN OF THE HEAD TO TAIL (HT) SELECTIVITY. TO THIS END, FIRST GRIGNARD REAGENT UNDERWENT OXIDATIVE ADDITION TO MONOMER (1) TO AFFORD THE 2-BROMO-5-CHLOROMAGNESIO-3-BUTYLTHIOPHENE (INTERMEDIATE I1) OR THE 2-CHLOROMAGNESIO 5-BROMO-3-BUTYLTHIOPHENE (INTERMEDIATE I2) REGIOISOMERS. THE MECHANISM OF POLYMERIZATION OF I1 OR I2 WITH NI (DPPP) CL2 [DPPP: 1, 3-BIS (DIPHENYLPHOSPHINO) PROPANE] CATALYST INVOLVES THREE MAIN CATALYTIC STEPS: OXIDATIVE ADDITION, TRANSMETALATION, AND REDUCTIVE ELIMINATION, WHICH WILL BE STUDIED IN THE PRESENT WORK IN MORE DETAIL.

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APA: Copy

Mirmohammadi, Seyed Amin, Poater, Albert, CAVALLO, LUIGI, & BAHRI LALEH, NAEIMEH. (2014). STEREOSPECIFIC POLYMERIZATION OF 3- BUTHYTHIOPHENE: A DFT STUDY. INTERNATIONAL SEMINAR ON POLYMER SCIENCE AND TECHNOLOGY. SID. https://sid.ir/paper/917351/en

Vancouver: Copy

Mirmohammadi Seyed Amin, Poater Albert, CAVALLO LUIGI, BAHRI LALEH NAEIMEH. STEREOSPECIFIC POLYMERIZATION OF 3- BUTHYTHIOPHENE: A DFT STUDY. 2014. Available from: https://sid.ir/paper/917351/en

IEEE: Copy

Seyed Amin Mirmohammadi, Albert Poater, LUIGI CAVALLO, and NAEIMEH BAHRI LALEH, “STEREOSPECIFIC POLYMERIZATION OF 3- BUTHYTHIOPHENE: A DFT STUDY,” presented at the INTERNATIONAL SEMINAR ON POLYMER SCIENCE AND TECHNOLOGY. 2014, [Online]. Available: https://sid.ir/paper/917351/en

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