Quantum chemical computations and photophysical spectral features studies of two coumarin compounds.

Luminescence : the Journal of Biological and Chemical Luminescence
Kalpana SharmaKishor Kumar Sadasivuni

Abstract

An 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.

References

Jan 15, 2004·Chemical Reviews·Alan R KatritzkyMati Karelson
Nov 11, 2008·Current Medicinal Chemistry·Musiliyu A MusaM Omar F Khan
Aug 16, 2011·Journal of Fluorescence·Raveendra M MelavankiJ S Kadadevarmath
Apr 15, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·S PremkumarA Milton Franklin Benial
Dec 3, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·S S PatilR A Kusanur
Dec 17, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·S PremkumarA Milton Franklin Benial
Jan 13, 2015·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Zeynep DemircioğluOrhan Büyükgüngör
Sep 1, 2015·Scientific Reports·Liang LeiYong-Hui Zhang
Dec 1, 2015·European Journal of Pharmaceutical Sciences : Official Journal of the European Federation for Pharmaceutical Sciences·S PremkumarA Milton Franklin Benial
Jan 26, 2018·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Edina H AvdovićZoran Marković
Aug 15, 2018·Luminescence : the Journal of Biological and Chemical Luminescence·Elena KirilovaSergey Belyakov

❮ Previous
Next ❯

Citations

Dec 29, 2020·Luminescence : the Journal of Biological and Chemical Luminescence·Chandrasekhar SThipperudrappa J

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Journal of Fluorescence
Ashok H SidaraiJagadish S Kadadevarmath
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Vijay K SharmaD Mohan
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
M B R MurthyR L Patil
© 2021 Meta ULC. All rights reserved