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Reactions of polycarbonate with cyclohexene oxide and phosphites: A density functional study

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Reactions of polycarbonate with cyclohexene oxide and phosphites : A density functional study. / Akola, J.; Ballone, P.; Jones, R. O.

In: Macromolecules, Vol. 35, No. 6, 12.03.2002, p. 2327-2334.

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Akola, J. ; Ballone, P. ; Jones, R. O. / Reactions of polycarbonate with cyclohexene oxide and phosphites : A density functional study. In: Macromolecules. 2002 ; Vol. 35, No. 6. pp. 2327-2334.

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@article{bcd5c5ddf14348da8fde9a157260d5f5,
title = "Reactions of polycarbonate with cyclohexene oxide and phosphites: A density functional study",
abstract = "Epoxides and phosphites are often used as additives to stabilize the properties of polymers, including bisphenol A polycarbonate (BPA-PC). We describe density functional (DF) calculations of the reactions of cyclohexene oxide (CHO, cyclohexane epoxide) and phosphites with chain segments of BPA-PC, with the aim of identifying possible reaction paths and energy barriers. The reactions of CHO with the OH-terminated PC chains and with the carbonate group are exothermic, although there is an energy barrier in each case of more than 10 kcal/mol. A comparison of results for different CHO isomers demonstrates the importance of steric effects. The reactions between the same groups of the PC chain and the phosphites 2-[2,4-bis(tert-butyl)phenoxy]-5,5-dimethyl-1,3,2-dioxaphosphorinane] (BPDD) and trimethyl phosphite (TMP), and their phosphonate isomers are characterized by large energy barriers.",
keywords = "CRYSTALLINE ANALOGS, REACTIVITY, PHENOXIDES, DYNAMICS",
author = "J. Akola and P. Ballone and Jones, {R. O.}",
year = "2002",
month = "3",
day = "12",
doi = "10.1021/ma011757t",
language = "English",
volume = "35",
pages = "2327--2334",
journal = "Macromolecules",
issn = "0024-9297",
publisher = "American Chemical Society",
number = "6",

}

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TY - JOUR

T1 - Reactions of polycarbonate with cyclohexene oxide and phosphites

T2 - A density functional study

AU - Akola, J.

AU - Ballone, P.

AU - Jones, R. O.

PY - 2002/3/12

Y1 - 2002/3/12

N2 - Epoxides and phosphites are often used as additives to stabilize the properties of polymers, including bisphenol A polycarbonate (BPA-PC). We describe density functional (DF) calculations of the reactions of cyclohexene oxide (CHO, cyclohexane epoxide) and phosphites with chain segments of BPA-PC, with the aim of identifying possible reaction paths and energy barriers. The reactions of CHO with the OH-terminated PC chains and with the carbonate group are exothermic, although there is an energy barrier in each case of more than 10 kcal/mol. A comparison of results for different CHO isomers demonstrates the importance of steric effects. The reactions between the same groups of the PC chain and the phosphites 2-[2,4-bis(tert-butyl)phenoxy]-5,5-dimethyl-1,3,2-dioxaphosphorinane] (BPDD) and trimethyl phosphite (TMP), and their phosphonate isomers are characterized by large energy barriers.

AB - Epoxides and phosphites are often used as additives to stabilize the properties of polymers, including bisphenol A polycarbonate (BPA-PC). We describe density functional (DF) calculations of the reactions of cyclohexene oxide (CHO, cyclohexane epoxide) and phosphites with chain segments of BPA-PC, with the aim of identifying possible reaction paths and energy barriers. The reactions of CHO with the OH-terminated PC chains and with the carbonate group are exothermic, although there is an energy barrier in each case of more than 10 kcal/mol. A comparison of results for different CHO isomers demonstrates the importance of steric effects. The reactions between the same groups of the PC chain and the phosphites 2-[2,4-bis(tert-butyl)phenoxy]-5,5-dimethyl-1,3,2-dioxaphosphorinane] (BPDD) and trimethyl phosphite (TMP), and their phosphonate isomers are characterized by large energy barriers.

KW - CRYSTALLINE ANALOGS

KW - REACTIVITY

KW - PHENOXIDES

KW - DYNAMICS

U2 - 10.1021/ma011757t

DO - 10.1021/ma011757t

M3 - Article

VL - 35

SP - 2327

EP - 2334

JO - Macromolecules

JF - Macromolecules

SN - 0024-9297

IS - 6

ER -