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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Bibliographic Details
Published inAdsorption science & technology Vol. 36; no. 1-2; pp. 797 - 804
Main Authors Alver, Özgür, Parlak, Cemal, Elzagheid, Mohamed I, Ramasami, Ponnadurai
Format Journal Article
LanguageEnglish
Published London, England SAGE Publications 01.02.2018
Sage Publications Ltd
Subjects
Boron
Carbonyls
Fullerenes
Magnetic shielding
NMR
Nuclear magnetic resonance
Quantum mechanics
Silicon
Stability
Vapor phases
C20
interaction mechanism
binding energy
density functional theory
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Summary: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.
ISSN:0263-6174
2048-4038
DOI:10.1177/0263617417722923