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Theoretical Study on the Chemical Reactivity in the Armchair Single-walled Carbon Nanotube: Proton and Methyl Group Transfer
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نویسنده
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achouri b. ,belmiloud y. ,brahimi m.
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منبع
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physical chemistry research - 2017 - دوره : 5 - شماره : 2 - صفحه:239 -251
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چکیده
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Proton transfer (pt) and methyl group transfer (mgt) occurring in small biomimetic systems, formamide-formamidic acid (fa-fi), and n-formyl-n-methylformamide-(e)-methyl n-formylformimidate (nmfa-nmfi) are investigated in the gas phase and in single-walled carbon nanotubes by using the density functional theory and the oniom approach. it is shown that pt reaction is disfavoured in singlewalled cnt (5,5) because it increases the energy barrier, while confinement in cnt (6,6) decreases the energy barrier of mgt.
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کلیدواژه
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Carbon nanotube ,Proton transfer ,Methyl group transfer ,ONIOM and DFT
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آدرس
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université des sciences et de la technologie houari boumediene (usthb), faculté de chimie, laboratoire de physico chimie théorique et chimie informatique, Algeria. centre de recherches en analyses physico chimiques. (crapc), Algeria, université des sciences et de la technologie houari boumediene (usthb), faculté de chimie, laboratoire de physico chimie théorique et chimie informatique, Algeria, université des sciences et de la technologie houari boumediene (usthb), faculté de chimie, laboratoire de physico chimie théorique et chimie informatique, Algeria
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Authors
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