Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine

Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine

The interaction mechanisms of undoped, silicon- and boron-doped C20 fullerenes and 1-acetylpiperazine (1-ap) were investigated. Stability, electronic properties, influence of water on the solubility and stability, molecular parameters, descriptive vibrational bands and nuclear magnetic resonance shi...

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Main Authors: Özgür Alver, Cemal Parlak, Mohamed I Elzagheid, Ponnadurai Ramasami
Format: Article
Language:English
Published: Hindawi - SAGE Publishing 2018-02-01
Series:Adsorption Science & Technology
Online Access:https://doi.org/10.1177/0263617417722923
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spelling doaj-e012306340274dd9bcef95126e54435e2021-04-02T12:14:18ZengHindawi - SAGE PublishingAdsorption Science & Technology0263-61742048-40382018-02-013610.1177/0263617417722923Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazineÖzgür AlverCemal ParlakMohamed I ElzagheidPonnadurai RamasamiThe interaction mechanisms of undoped, silicon- and boron-doped C20 fullerenes and 1-acetylpiperazine (1-ap) were investigated. Stability, electronic properties, influence of water on the solubility and stability, molecular parameters, descriptive vibrational bands and nuclear magnetic resonance shielding values are reported. The quantum mechanical calculations were carried out using the M06-2X functional and the 6-31G(d) basis set. It is observed that all the complexes are more stabilized in water compared to the gas phase. The most stable complex was found as silicon-doped fullerene interacting with the carbonyl edge of 1-ap releasing energy of 64.13 kcal/mol in water.https://doi.org/10.1177/0263617417722923
collection DOAJ
language English
format Article
sources DOAJ
author Özgür Alver
Cemal Parlak
Mohamed I Elzagheid
Ponnadurai Ramasami
spellingShingle Özgür Alver
Cemal Parlak
Mohamed I Elzagheid
Ponnadurai Ramasami
Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine
Adsorption Science & Technology
author_facet Özgür Alver
Cemal Parlak
Mohamed I Elzagheid
Ponnadurai Ramasami
author_sort Özgür Alver
title Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine
title_short Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine
title_full Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine
title_fullStr Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine
title_full_unstemmed Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine
title_sort absorption mechanism, structural and electronic properties of mc19 (m = b and si) fullerenes with 1-acetylpiperazine
publisher Hindawi - SAGE Publishing
series Adsorption Science & Technology
issn 0263-6174
2048-4038
publishDate 2018-02-01
description The interaction mechanisms of undoped, silicon- and boron-doped C20 fullerenes and 1-acetylpiperazine (1-ap) were investigated. Stability, electronic properties, influence of water on the solubility and stability, molecular parameters, descriptive vibrational bands and nuclear magnetic resonance shielding values are reported. The quantum mechanical calculations were carried out using the M06-2X functional and the 6-31G(d) basis set. It is observed that all the complexes are more stabilized in water compared to the gas phase. The most stable complex was found as silicon-doped fullerene interacting with the carbonyl edge of 1-ap releasing energy of 64.13 kcal/mol in water.
url https://doi.org/10.1177/0263617417722923
work_keys_str_mv AT ozguralver absorptionmechanismstructuralandelectronicpropertiesofmc19mbandsifullereneswith1acetylpiperazine
AT cemalparlak absorptionmechanismstructuralandelectronicpropertiesofmc19mbandsifullereneswith1acetylpiperazine
AT mohamedielzagheid absorptionmechanismstructuralandelectronicpropertiesofmc19mbandsifullereneswith1acetylpiperazine
AT ponnadurairamasami absorptionmechanismstructuralandelectronicpropertiesofmc19mbandsifullereneswith1acetylpiperazine
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