Iranian Journal of Chemistry

Iranian Journal of Chemistry

Theoretical study of the structural and thermodynamic properties of Theophylline alone and in boron nitride nanotube electromagnetic field

Document Type : Original Article

Authors
Mehrnoosh Khaleghian 1
Fatemeh Azarakhshi 2
1 Department of Chemistry, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran
2 Department of Chemistry, Varamin-Pishva Branch, Islamic Azad University, Varamin, Iran
10.22036/ijc.2019.136083.1008
Abstract
In this study, since alkaloids are the main substance of many bitter drugs, so structural, electron, reactivity, aromaticity and thermochemical properties of alkaloid purine in the presence of a nanotube and in the absence of nanotubes are investigated. Therefore, the non-bonded interaction of single-wall boron nitride (8.8) with a length of 5 angstroms with theophylline has been studied theoretically. The effects of electron unconsideration, dipole-dipole interactions and spatial suppression on structural and electron properties and the reactivity of the theophylline structure in the presence of single-wall boron nitride nanotubes (8,8), using quantum mechanical calculations of density functional theory at B3LYP and 6-31G * basis set have been reviewed. Frequency calculations were performed to determine the thermodynamic functions and vibration frequencies in the gas phase. Also, NMR isotropic parameters are calculated using the GIAO method to obtain structural information, dynamic behavior and inter-molecular interactions, and the results obtained from NMR spectra are discussed and concluded.

Graphical Abstract

Theoretical study of the structural and thermodynamic properties of Theophylline alone and in boron nitride nanotube electromagnetic field
Keywords
Nano tube
Boron Nitride
Theophylline
Non-bonded interaction
Subjects
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Iranian Journal of Chemistry
Volume 2, Issue 1 - Serial Number 2
September 2019
Pages 1-12

  • Receive Date 25 July 2018
  • Revise Date 31 January 2019
  • Accept Date 28 April 2019