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A study on the effect of 1-butyl-4-methylpyridinium bromide adsorption on the structural and electronic properties of B12N12 nano-cage

Ghasemi, A.S. and Soltani, A. and Karimnia, M. and Ashrafi, F. and Heidari, F. and Majidian, M. (2019) A study on the effect of 1-butyl-4-methylpyridinium bromide adsorption on the structural and electronic properties of B12N12 nano-cage. Journal of Molecular Liquids, 277. pp. 115-122.

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Abstract

In this study, adsorption of 1-butyl-4-methylpyridinium bromide (BMPB) on the B12N12 nano-cage have been investigated by density functional theory (DFT) at 298.15 K. Provided data clearly indicate that the adsorption behavior of this ionic liquid on B12N12 nano-cage is electrostatic in nature with an energy of �0.283 eV. Furthermore, the value of dipole moment in B12N12 fullerene interacting with ionic liquid 1-butyl-4 methylpyridinium bromide was increased from zero to 13.64 Debye, while the dipole moment value in BMPB is 9.68 Debye. Thereupon, it is simulated to calculate the geometric optimized structure, electronic properties, nuclear quadrupole resonance (NQR), nuclear magnetic resonance (NMR) studies and the natural bond orbital (NBO) analysis are conducted separately for both B12N12-BMPB and BMPB. The sensitivity of B12N12 nano-cage to BMPB was investigated and the calculated data indicate that this nano-cage is sensitive to the presence of this ionic liquid. © 2018

Item Type: Article
Additional Information: cited By 0
Uncontrolled Keywords: Adsorption; Chemical bonds; Density functional theory; Dipole moment; Electronic properties; Ionic liquids; Polarization, 1-Butyl-4 methylpyridinium bromide; Adsorption behavior; Natural bond orbital analysis; Nuclear Magnetic Resonance (NMR); Optimized structures; Structural and electronic properties, Nuclear quadrupole resonance
Subjects: QTفیزیولوژی
QU بیوشیمی
مقالات نمایه شده محققین دانشگاه در سایت ,Web of Science ,Scopus
موارد کلی
Divisions: معاونت تحقیقات و فناوری
Depositing User: GOUMS
Date Deposited: 14 Apr 2019 04:14
Last Modified: 14 Apr 2019 04:14
URI: http://eprints.goums.ac.ir/id/eprint/9903

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