Structural Characterization of 6-Bromo-5-nitroquinoline-1-oxide: A Quantum Chemical Study and XRD Investigations

Journal Title: Cumhuriyet Science journal - Year 2018, Vol 39, Issue 4

Abstract

The chemical properties of recently synthesized 6-bromo-5-nitroquinoline-1-oxide under a mild reaction condition by regioselective nitration of 6-bromoquinoline-1-oxide at C5 on going our research were investigated as theoretical. The crystal structure of 6-bromo-5-nitroquinoline-1-oxide, C9H5BrN2O3, was determined by X-ray analysis. Crystallized in Pmc21 in the orthorhombic space group with a = 13.6694 (13) Å, b = 9.6036 (10) Å, c = 14.1177 (16) Å, Z = 8, Dx = 1.929 mg/m3. In this study, theoretical calculations were performed using the GaussView 4.1 molecular imaging program and the Gaussian03W packet program. In the ground state, stable structures of the wholes molecule in the gaseous phase are investigated based on Density Functional Theory (DFT). Molecularly optimized geometries, dipole moments, charge density, thermodynamic properties (heat capacity, enthalpy, entropy), chemical shift values (1H NMR and 13C NMR), energies, molecular electrostatic potentials and frontier orbitals (HOMO and LUMO) B3LYP/6-311G(d,p) base set. Thus, the results obtained by the X-ray diffraction method are supported by theoretical foundations. Finally, the distribution of interactions between molecules in the crystal structure of 6-bromo-5-nitroquinoline-1-oxide (3) was investigated by analysis using Hirshfeld surface production and two-dimensional fingerprinting.

Authors and Affiliations

Salih ÖKTEN, Cem Cüneyt ERSANLI, Osman ÇAKMAK

Keywords

Related Articles

Influences of Cerium Addition on the Structural and Superconducting Properties with Pb and Pb-free Bi2Sr2Ca2Cu3Oδ System

In this study, the thermal, structural and superconducting properties with lead and lead-free cerium added Bi2Sr2Ca2Cu3Oδ superconducting system have been investigated. Cerium-added superconductors with the general stoic...

Investigation of Magnetic Field Response Features of Multilayer CoFe on Kapton Tape

Multilayer magneto-response cells (MMRC) fabricated on a non-magnetic layer among ferromagnetic [Fe65Co35]5/Cu/[Fe65Co35]5 on a flexible substrate (Kapton tape) have been studied by using electron microscopy, X-ray diffr...

Investigation of Radiation Effects on Coffee Beans Using ESR Technique

In this study, radiation effects on coffee beans have been investigated by Electron Spin Resonance (ESR) technique. ESR spectra of natural and irradiated samples at different doses between 0.5 Gy and 11 kGy by 60Co gamma...

On the Solution of An Ill-Posed Boundary Value Problem for Second-Order Evolution Equations

In this work, we deal with an ill-posed boundary value problem for multidimensional second-order evolution equations with variable coefficients. By using the given data, we reduce the problem to a functional equation and...

Linear And Nonlinear Intersubband Optical Absorptions In Multiple Quantum Wells Under The External Fields

In this study, the effects of the external fields (electric and tilted magnetic fields) and well parameters on the optical absorption coefficients in GaAs/GaAlAs multiple (five) quantum wells under the applied electric a...

Download PDF file
  • EP ID EP488435
  • DOI 10.17776/csj.424045
  • Views 61
  • Downloads 0

How To Cite

Salih ÖKTEN, Cem Cüneyt ERSANLI, Osman ÇAKMAK (2018). Structural Characterization of 6-Bromo-5-nitroquinoline-1-oxide: A Quantum Chemical Study and XRD Investigations. Cumhuriyet Science journal, 39(4), 940-953. https://europub.co.uk/articles/-A-488435