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المؤلفSharma, K.
المؤلفMelavanki, R.
المؤلفSadasivuni, Kishor Kumar
تاريخ الإتاحة2022-03-23T06:54:34Z
تاريخ النشر2020
اسم المنشورLuminescence
المصدرScopus
المعرّفhttp://dx.doi.org/10.1002/bio.3791
معرّف المصادر الموحدhttp://hdl.handle.net/10576/28638
الملخصAn attempt was made to determine the ground state and excited state dipole moments and quantum chemical computations of two coumarin compounds, namely 3-hydroxy-3-[2-oxo-2-(2-oxo-2H-chromen-3-yl)-ethyl]-1,3-dihydro-indol-2-one (3HOCE) and 3-[2-(8-methoxy-2-oxo-2H-chromen-3-yl)-2-oxo-ethylidene]-1,3-dihydro-indol-2-one (3MOCE). Both compounds displayed a red shift with enhancement in solvent polarity. The larger excited state dipole moment indicated the more polar nature of the selected compounds in the excited state than in the ground state. Kinetic stability and chemical reactivity of the selected compounds were studied with help of the quantum chemical properties of the compounds such as frontier molecular orbital analysis using density functional theory calculations with B3LYP/6?311+G (d, p) basis sets. Molecular electrostatic potential, Mulliken charges, natural bond orbital, and nonlinear optical properties were further studied. NBO analysis showed proton transfer within the selected donor?acceptor, depicting the large energy of stabilization for the compounds. The calculated Fukui function inferred the local softness and electrophilicity indices of used solute compounds.
اللغةen
الناشرJohn Wiley and Sons Ltd
الموضوعFMO
Fukui functions
ground and excited state dipole moments
MEP
Mulliken charges
NBO
NLO
solvatochromic shift method
العنوانQuantum chemical computations and photophysical spectral features studies of two coumarin compounds
النوعArticle
الصفحات845-862
رقم العدد6
رقم المجلد35
dc.accessType Abstract Only


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