umu.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Frontier molecular, natural bond orbital, UV-VIS spectral study, solvent influence on geometric parameters, vibrational frequencies and solvation energies of 8-hydroxyquinoline
Umeå University, Faculty of Science and Technology, Department of Physics.
Show others and affiliations
2017 (English)In: International Journal of Pharmaceutical Sciences and Research, ISSN 0975-8232, Vol. 8, no 2, 457-469 p.Article in journal (Refereed) Published
Abstract [en]

N-heterocyclic compounds have extensive biological and pharmaceutical applications. 8-Hydroxyquinoline (8-HQ) also plays a significant role in many fields of life. The excellent biological significance of the 8-HQ prompted us to extend the DFT based studies. The frontier molecular orbitals (FMOs), UV-VIS and solvation model based studies remained unknown. Therefore, we intended to study the natural bond orbital, FMOs, UV-VIS, thermodynamic properties and medium influence on solvation energies, dipole moment, FTIR and FT-Raman using polarizable continuum model (PCM) and density-based solvation model (SMD). The electronic properties of molecule were calculated by M06-2X/6-31G (d,P) and B3LYP/6-31G (d,p) level of theories. The solvent influence on the geometric parameters, FT-IR and FT-Raman were studied by B3LYP /6-31G(d) method. A good correspondence is found between the optimized parameters and the reported X-ray data. Natural bond orbital reveals that the maximum stabilization energy reached up to 39.64kJ/mol which is responsible for extra stability of the molecule. In solvated 8-HQ, a significant medium effects on FT-IR and FT-Raman intensities is observed. The intensities enhanced from gas to solvent phase. The solvation free energies are found to be -28.710 and -39.456 kJ/mol in PCM and SMD models respectively. FMOs suggested that this molecule contain less hardness and larger softness values. These findings reveal that the molecule might be bioactive.

Place, publisher, year, edition, pages
International Journal of Pharmaceutical Sciences and Research , 2017. Vol. 8, no 2, 457-469 p.
Keyword [en]
8-Hydroxyquinoline, polarizable continuum model, density-based solvation model, Natural bond orbital, frontier molecular orbitals
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:umu:diva-139593DOI: 10.13040/IJPSR.0975-8232.8(2).457-69ISI: 000397033500011OAI: oai:DiVA.org:umu-139593DiVA: diva2:1142958
Available from: 2017-09-20 Created: 2017-09-20 Last updated: 2017-10-03Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text
By organisation
Department of Physics
In the same journal
International Journal of Pharmaceutical Sciences and Research
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 2 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf