Please use this identifier to cite or link to this item: https://hdl.handle.net/11499/10159
Title: Synthesis and DFT calculation of a novel 5,17-di(2-antracenylazo)-25,27-di(ethoxycarbonylmethoxy)-26,28-dihydroxycalix[4]arene
Authors: Bayrakdar, Alpaslan
Kart, Hasan Hüseyin
Elcin, Serkan
Deligoz, Hasalettin
Karabacak, M.
Keywords: Calix[4]arene
DFT
FT-IR
Molecular structure
NMR
Molecular orbitals
Molecules
Nuclear magnetic resonance
Nuclear magnetic resonance spectroscopy
Population statistics
Calix[4]arenes
Density-functional methods
Frontier molecular orbitals
Intramolecular interactions
Molecular electrostatic potentials
Partial density of state
Theoretical calculations
Density functional theory
calixarene
chemical structure
chemistry
infrared spectroscopy
nuclear magnetic resonance spectroscopy
quantum theory
synthesis
Calixarenes
Magnetic Resonance Spectroscopy
Models, Molecular
Quantum Theory
Spectroscopy, Fourier Transform Infrared
Publisher: Elsevier
Abstract: In this study, 5,17-di(2-antracenylazo)-25,27-di(ethoxycarbonylmethoxy)-26,28-dihydroxycalix[4]arene has been synthesized from 2-aminoantracene and 25,27-dihydroxy-26,28-diethylacetate calix[4]arene. In order to identify the molecular structure and vibrational features of the prepared azocalix[4]arene, FT-IR and 1H NMR spectral data have been used. FT-IR spectrum of the studied molecule is recorded in the region 4000-400 cm-1. 1H NMR spectrum is recorded for 0.1-0.2 M solutions in DMSO-d6 solution. The molecular geometry, infrared spectrum are calculated by the density functional method employing B3LYP level with different basis sets, including 6-31G(d) and LanL2DZ. The chemical shifts calculation for 1H NMR of the title molecule is calculated by using by Gauge-Invariant Atomic Orbital method by utilizing the same basis sets. The total density of state, the partial density of state and the overlap population density of state diagram analysis are done via GaussSum 3.0 program. Frontier molecular orbital (HOMO-LUMO) and molecular electrostatic potential surface on the title molecule are carried out for various intramolecular interactions that are responsible for the stabilization of the molecule. The experimental results and theoretical calculations have been compared, and they are found to be in good agreement. © 2014 Elsevier B.V. All rights reserved.
URI: https://hdl.handle.net/11499/10159
https://doi.org/10.1016/j.saa.2014.09.074
ISSN: 1386-1425
Appears in Collections:Fen-Edebiyat Fakültesi Koleksiyonu
Mühendislik Fakültesi Koleksiyonu
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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