Conformational Characteristics of the Polycarbonate of 4,4′-Isopropylidenediphenol

M. Hutnik; A. S. Argon; U. W. Suter

doi:10.1021/ma00022a010

Conformational Characteristics of the Polycarbonate of 4,4′-Isopropylidenediphenol

M. Hutnik, A. S. Argon, U. W. Suter

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Abstract

A classical force field has been developed to represent the conformational characteristics of the polycarbonate of 4,4′-isopropylidenediphenol (Bisphenol A polycarbonate (PC)) based upon recent experimental and quantum mechanical data reported for diphenyl carbonate and diphenylpropane. This force field is an improvement upon previously published molecular mechanics force fields because it allows for rotation about all the single bonds in the PC repeat unit. A rotational isomeric state model of PC has been obtained using the force field results; the computed unperturbed chain dimensions of [r²]₀/M = 1.03 (Å² mol g⁻¹) agree well with reported experimental values.

Original language	English (US)
Pages (from-to)	5956-5961
Number of pages	6
Journal	Macromolecules
Volume	24
Issue number	22
DOIs	https://doi.org/10.1021/ma00022a010
State	Published - Oct 1 1991

All Science Journal Classification (ASJC) codes

Organic Chemistry
Polymers and Plastics
Inorganic Chemistry
Materials Chemistry

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10.1021/ma00022a010

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title = "Conformational Characteristics of the Polycarbonate of 4,4′-Isopropylidenediphenol",

abstract = "A classical force field has been developed to represent the conformational characteristics of the polycarbonate of 4,4′-isopropylidenediphenol (Bisphenol A polycarbonate (PC)) based upon recent experimental and quantum mechanical data reported for diphenyl carbonate and diphenylpropane. This force field is an improvement upon previously published molecular mechanics force fields because it allows for rotation about all the single bonds in the PC repeat unit. A rotational isomeric state model of PC has been obtained using the force field results; the computed unperturbed chain dimensions of [r2]0/M = 1.03 ({\AA}2 mol g−1) agree well with reported experimental values.",

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AU - Suter, U. W.

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Y1 - 1991/10/1

N2 - A classical force field has been developed to represent the conformational characteristics of the polycarbonate of 4,4′-isopropylidenediphenol (Bisphenol A polycarbonate (PC)) based upon recent experimental and quantum mechanical data reported for diphenyl carbonate and diphenylpropane. This force field is an improvement upon previously published molecular mechanics force fields because it allows for rotation about all the single bonds in the PC repeat unit. A rotational isomeric state model of PC has been obtained using the force field results; the computed unperturbed chain dimensions of [r2]0/M = 1.03 (Å2 mol g−1) agree well with reported experimental values.

AB - A classical force field has been developed to represent the conformational characteristics of the polycarbonate of 4,4′-isopropylidenediphenol (Bisphenol A polycarbonate (PC)) based upon recent experimental and quantum mechanical data reported for diphenyl carbonate and diphenylpropane. This force field is an improvement upon previously published molecular mechanics force fields because it allows for rotation about all the single bonds in the PC repeat unit. A rotational isomeric state model of PC has been obtained using the force field results; the computed unperturbed chain dimensions of [r2]0/M = 1.03 (Å2 mol g−1) agree well with reported experimental values.

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Conformational Characteristics of the Polycarbonate of 4,4′-Isopropylidenediphenol

Abstract

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