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Статья
2020

DFT Study of Adsorption of (4E,6E)-4-(4-Hydroxyphenyldiazenyl)-N-((furan-2-yl)methylene)benzenamine on BN(6,6-8) Nanotube


 Samireh Esmaeili Samireh Esmaeili, Marjaneh SamadizadehMarjaneh Samadizadeh, Mehrnoosh KhaleghianMehrnoosh Khaleghian, Nader Zabarjad ShirazNader Zabarjad Shiraz
Российский журнал физической химии А
https://doi.org/10.1134/S0036024420040160
Abstract / Full Text

In the current study, the adsorption properties of the molecule (4E,6E)-4-(4-hydroxyphenyldiazenyl)-N-((furan-2-yl)methylene)benzenamine (AZO) on BN(6,6-8) nanotube was studied by density functional theory (DFT) in the gaseous phase for the first time. The non-bonded interaction effects of compounds AZO and BN(6,6-8) nanotube on the electronic properties, and natural charge were investigated and discussed. The electronic spectra of the compound AZO and the complex BN(6,6-8)/AZO were calculated by time dependent density functional theory (TD-DFT) for investigation of the maximum wavelength value of the AZO before and after the non-bonded interaction with the BN(6,6-8) nanotube and molecular orbitals involved in the formation of absorption spectrum of the complex AZO at maximum wavelength.

Author information
  • Department of Chemistry, Central Tehran Branch, Islamic Azad University, Tehran, Iran Samireh Esmaeili, Marjaneh Samadizadeh & Nader Zabarjad Shiraz
  • Department of Chemistry, Islamshahr Branch, Islamic Azad University, Islamshahr, IranMehrnoosh Khaleghian
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