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Frontier molecular,...
Frontier molecular, natural bond orbital, UV-VIS spectral study, solvent influence on geometric parameters, vibrational frequencies and solvation energies of 8-hydroxyquinoline
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Khalid, Muhammad (författare)
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- Ali, Muhammad (författare)
- Umeå universitet,Institutionen för fysik
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Aslam, Muhammad (författare)
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Sumrra, Sajjad Hussain (författare)
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Khan, Muhammad Usman (författare)
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Raza, Nadeem (författare)
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Kumar, Naresh (författare)
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Imran, Muhammad (författare)
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(creator_code:org_t)
- International Journal of Pharmaceutical Sciences and Research, 2017
- 2017
- Engelska.
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Ingår i: International Journal of Pharmaceutical Sciences and Research. - : International Journal of Pharmaceutical Sciences and Research. - 0975-8232. ; 8:2, s. 457-469
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- 8-Hydroxyquinoline
- polarizable continuum model
- density-based solvation model
- Natural bond orbital
- frontier molecular orbitals
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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