Molecular Structure, Spectroscopic (FT-IR, FT-Raman, 13C and 1H NMR) Analysis, HOMO-LUMO Energies, Mulliken, MEP and Thermal Properties of New Chalcone Derivative by DFT Calculation

Priya, M. Krishna; Revathi, B.; Renuka, V.; Sathya, S.; Asirvatham, P. Samuel

doi:10.1016/j.matpr.2019.02.078

Cited by 72 publications

(27 citation statements)

References 28 publications

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“…The molecular energies corresponding to the HOMO-LUMO molecular orbital and the energy gap between them have been calculated using TD-DFT at B3LYP level with 6-311++G (d, p) basis set for the title molecule. The energy gap between the HOMO-LUMO molecular orbital is the measure of the rate of charge transfer between the frontier molecular orbital and thus the electrical conductivity [33,34]. The surface representing the HOMO orbitals covered the entire molecule whereas the surface that of LUMO orbital invade only the fraction of the molecular surface (Fig.…”

Section: Frontier Molecular Orbital Analysismentioning

confidence: 99%

Spectroscopic and Theoretical Explorations on 6-Hydromethyl-4-Methoxy-4- Methoxytetrahydro-Pyran-2, 3, 5-Triol-A Biomolecule

Priya

Krithika

Shirmila

et al. 2021

AJOCS

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The chemical compound 6-hydromethyl-4-methoxy-4- methoxytetrahydro-pyran-2, 3, 5-triol (C7H14O6), was derived from the ethanol extract of Senna auriculata flower via GC-MS. FT-IR and NMR characterization of the compound support covalent bonding information and degree of degeneracy, respectively. 3D molecular structure was optimized to enhance the accuracy of computations. MEP, NBO, HOMO-LUMO, and Mulliken charge distribution studies provide details like reactive sites, electron density dislocation, and molecular interactions, charge transfer within the molecule and frontier orbital energies, electron density on the individual atom, and these were computed using hybrid B3-LYP quantum level with 6-311++G(d, p) basis set. Thermodynamic properties such as heat capacity, entropy, enthalpy, and their relation with temperature changes for the title molecule were also analyzed using THERMO.PL software. Non-linear optical properties namely polarizability, first-order hyperpolarizability, and electronic dipole moment have also been computed at B3-LYP level with 6-311++G (d, p) basis set. Docking simulation was initiated on the title molecule using Autodock 4.2 software and found to be an excellent inhibitor of ALR2, an enzyme.

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Section: Frontier Molecular Orbital Analysismentioning

confidence: 99%

Spectroscopic and Theoretical Explorations on 6-Hydromethyl-4-Methoxy-4- Methoxytetrahydro-Pyran-2, 3, 5-Triol-A Biomolecule

Priya

Krithika

Shirmila

et al. 2021

AJOCS

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“…Here, the red electron-rich, blue electron deficiency and the green offers neutral potential. In this study, the molecular electrostatic potential (MEP) [40] maps were mapped to the PTHF-MADIX agent as shown in Fig. 5.…”

Section: Molecular Electrostatic Potential Surfacementioning

confidence: 99%

“…Recently, the performance of DFT methods in the calculation of NMR properties has also been the subject of many theoretical studies [33]. The semiempirical PM6 method was used to calculate the geometric structures of the selected polymeric macro RAFT/MADIX agent and the density functional theory (DFT) [34][35][36] based on the level of B3LYP/6-31G (d, p) was used in the calculation of the HOMO-LUMO energy gaps [37][38][39][40][41]. There is a good agreement between the accuracy of the DFT method used and the calculation time required in many studies.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, spectral characterization and DFT calculations of novel macro MADIX agent: mechanism of addition-fragmentation reaction of xanthate compound

2020

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In this study, the macromolecular design was performed via interchange of xanthates (MADIX) polymerization. The macro RAFT/MADIX agent containing the structure of polytetrahydrofuran (PTHF) (average Mn ~ 1000 g/mol) was synthesized to use in the polymerization. PS-b-PTHF-b-PS triblock copolymer was obtained by styrene-controlled radical polymerization using the RAFT/MADIX agent. The plot of ln [M] o /[M] versus monomer concentration versus polymerization time exhibits first-order kinetic behavior. Block copolymer formation has a controlled character. The formation of the narrow molecular weight polymer controlled by the styrene's RAFT/MADIX polymerization is confirmed by the increase in the polymerization time of the molecular weight. The results are in good agreement with theoretical values. Block copolymers having a narrow molecular weight distribution and a predetermined average molecular weight have been obtained using this polymerization process. The synthesized RAFT/MADIX agents, polymer, and copolymers were characterized by NMR and FT-IR spectroscopy, GPC, and differential scanning calorimetry. Based on the vibration analysis, the thermodynamic properties of the compound were also calculated. Optimized structure, frontier molecular orbitals (HOMO and LUMO) and global reactivity descriptors were analyzed by DFT calculations. As a result of the DFT study with trimer and hexamer; although the chain length is increased, the energy parameters obtained are very proximate to each other.

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“…The atomic charges play an important role in the application of quantum chemical calculations of molecular system because of the atomic charges affect dipole moment, polarizability, electronic structure, vibrational spectra and more properties for a molecular system (Téllez Soto et al, 2013). The charge distribution in the atom indicates the formation of donor and acceptor pairs, including charge transfer within the molecule (Priya et al, 2019). Mulliken atom was calculated using the DFT and CAM methods in the base set B3LYP / 6-311G++ (d, p).…”

Section: Mulliken Atomic Chargesmentioning

confidence: 99%

Spectroscopic Comparison of 4-Isopropyl-N, N-Bis (4-Azidophenyl) Aniline molecule (IPAPA): DFT and MEP Analysis

Çiftci

Ata

Yıldıko

et al. 2020

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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Nuclear magnetic resonance, vibrational, structural and electronic properties for 4isopropyl-N, N-Bis (4-azidophenyl) aniline (IPAPA) were determined by quantum chemical calculations of the DFT method. The results were compared with experimental 1 H-NMR spectral data. Theoretical chemical calculations and experimental values were in harmony. The band gap of HOMO-LUMO indicates that the IPAPA molecule is chemically active and has charge transfer in the monomer. In addition, molecular electrostatic potential (MEPS) maps were drawn to identify the reactive regions of the IPAPA molecule. Hybrid functional B3LYP and hybrid exchange-correlation functional named CAM-B3LYP methods of density functional theory (DFT) were selected as the study method. In both methods, molecular optimization and electronic properties were obtained by using 6-311 ++ G (d, p) base set. In addition, HOMO and LUMO energies have been used to identify spherical reactivity and to determine chemical stability.

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Molecular Structure, Spectroscopic (FT-IR, FT-Raman, 13C and 1H NMR) Analysis, HOMO-LUMO Energies, Mulliken, MEP and Thermal Properties of New Chalcone Derivative by DFT Calculation

Cited by 72 publications

References 28 publications

Spectroscopic and Theoretical Explorations on 6-Hydromethyl-4-Methoxy-4- Methoxytetrahydro-Pyran-2, 3, 5-Triol-A Biomolecule

Spectroscopic and Theoretical Explorations on 6-Hydromethyl-4-Methoxy-4- Methoxytetrahydro-Pyran-2, 3, 5-Triol-A Biomolecule

Synthesis, spectral characterization and DFT calculations of novel macro MADIX agent: mechanism of addition-fragmentation reaction of xanthate compound

Spectroscopic Comparison of 4-Isopropyl-N, N-Bis (4-Azidophenyl) Aniline molecule (IPAPA): DFT and MEP Analysis

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