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Energy decomposition analysis of H/OH derivatives of the meridianal isomer of tris(8-hydroxyquinolinato)aluminum (mer-Alq3)
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نویسنده
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irfan a. ,al-sehemi a.g.
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منبع
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journal of the chemical society of pakistan - 2012 - دوره : 34 - شماره : 2 - صفحه:350 -354
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چکیده
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The frontier molecular orbitals (fmos) play imperative role in the process of charge transport and optical properties. we explained the distribution of highest occupied molecular orbitals (homos) and lowest unoccupied molecular orbitals (lumos) on different individual ligands in oh derivatives of the meridianal isomer of tris(8-hydroxyquinolinato)aluminum (mer-alq3). the ground state structures have been optimized at the b3lyp/6-31g* level of theory. the b3lyp/dzp level has been applied to perform the energy decomposition analysis. the distribution of homo and lumo has been explained on different individual ligands.
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کلیدواژه
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Electrostatic interaction energy; Energy decomposition analysis; Frontier molecular orbitals; OH derivatives of mer-Alq3; Orbital interaction energy
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آدرس
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chemistry department,faculty of science,king khalid university, Saudi Arabia, chemistry department,faculty of science,king khalid university, Saudi Arabia
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Authors
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