Experimental and Theoretical Studies on the Molecular Structure, FT-IR, NMR, HOMO, LUMO, MESP, and Reactivity Descriptors of (E)-1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Shinde, Rahul A.; Adole, Vishnu A.; Jagdale, Bapu S.; Pawar, Thansing B.

doi:10.13005/msri.17.special-issue1.07

Cited by 16 publications

(1 citation statement)

References 99 publications

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“…[16][17][18][19][20][21][22][23][24][25][26] Green Chemistry has played vital role for designing many synthetic molecules without causing environmental hazards. [27][28][29][30][31][32][33][34][35][36][37] In that ultrasound technique is proved to be highly efficient. DFT is a method that can provide a good deal of information regarding the physical and chemical behavior of the molecules.…”

Section: Introductionmentioning

confidence: 99%

Ultrasound Assisted Synthesis, Molecular Structure,UV-Visible Assignments, MEP and Mulliken Charges Study of (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl) prop-2-en-1-one: Experimental and DFT Correlational

Shinde

2021

Mat. Sci. Res. India

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Present investigation deals with the synthesis and density functional theory study (DFT) of a chalcone derivative; (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (CPMPP). The synthesis of a CPMPP has been carried out by the reaction of 4-methoxyacetophenone and 4-chlorobenzalehyde in ethanol at 30 ℃ under ultrasound irradiation. The structure of a synthesized chalcone is affirmed on the basis of FT-IT, 1H NMR and 13C NMR. The geometry of a CPMPP is optimized by using the density functional theory method at the B3LYP/6-31G(d,p) basis set. The optimized geometrical parameters like bond length and bond angles have been computed. The absorption energies, oscillator strength, and electronic transitions have been derived at the TD-DFT method at the B3LYP/6-31G(d,p) level of theory for B3LYP/6-31G(d p) optimized geometries. The effect of polarity on the absorption energies is discussed by computing UV-visible results in dichloromethane (DCM). Since theoretically obtained wavenumbers are typically higher than experimental wavenumbers, computed wavenumbers were scaled with a scaling factor, and vibrational assignments were made by comparing experimental wavenumbers to scaled theoretical wavenumbers. Quantum chemical parameters have been determined and examined. Molecular electrostatic potential (MEP) surface plot analysis has been carried out at the same level of theory. Mulliken atomic charge study is also discussed in the present study.

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Section: Introductionmentioning

confidence: 99%

Ultrasound Assisted Synthesis, Molecular Structure,UV-Visible Assignments, MEP and Mulliken Charges Study of (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl) prop-2-en-1-one: Experimental and DFT Correlational

Shinde

2021

Mat. Sci. Res. India

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Elucidating the E‐Cadherin⋯ADTC5 Interactions: A Theoretical Examination of Amino Acid Active Site Binding on the Electronic Level via Density Functional Theory

Siahaan,

Royhansyah,

Abid

et al. 2024

ChemistrySelect

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The presence of E‐cadherin⋯E‐cadherin interactions in the intercellular space (paracellular pathway) poses a notable limitation in drug delivery across the blood‐brain barrier (BBB). ADTC5 peptide has shown promising results in improving drug delivery across the BBB by modulating E‐cadherin⋯E‐cadherin interactions. However, the study of E‐cadherin⋯ADTC5 amino acid interactions using quantum mechanics approach has not been observed clearly. Herein, we observed the interaction between E‐cadherin⋯ADTC5 amino acids using density functional theory (DFT). Natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM), and reduced density gradient (RDG) analysis are performed to study the non‐covalent interaction in detail. The Arg55⋯Asp2 shows the strongest interaction between E‐cadherin⋯ADTC5 modulation, indicated by the highest stabilization energy (E(2)), and hydrogen bonding energy (EHB) about 22.04 and −6.90 kcal/mol, respectively. This interaction is dominated by hydrogen bonding. Such advancements could lead to significant improvements in therapeutic strategies for neurodegenerative diseases, where effective drug delivery across the BBB remains a major challenge.

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Facile Synthesis of (S)‐2‐Aryl‐N‐(1‐phenylethylisonicotinamides) Derivatives via SMC Reaction: Their Thermodynamic and Spectroscopic Features via DFT Approach

Ahmad,

Altaf,

Mubarik

et al. 2024

ChemistrySelect

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In this study, 2‐bromoisonicotinic acid and (S)‐1‐phenylethaneamine were reacted in the presence of pyridine and TiCl4 to produce 2‐bromo‐N‐(1‐phenylethyl)isonicotinamide (3). The derivatives (5a–f) of (S)‐2‐bromo‐N‐(1‐phenylethyl)isonicotinamide were then created by a Suzuki–Miyaura cross‐coupling process catalyzed by palladium (0) and K3PO4 as a base. The reactivity and electronic features of the compounds were investigated using DFT molecular electrostatic potential investigations, reactivity descriptors, and frontier molecular orbital analysis.

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Experimental and Theoretical Studies on the Molecular Structure, FT-IR, NMR, HOMO, LUMO, MESP, and Reactivity Descriptors of (E)-1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Cited by 16 publications

References 99 publications

Ultrasound Assisted Synthesis, Molecular Structure,UV-Visible Assignments, MEP and Mulliken Charges Study of (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl) prop-2-en-1-one: Experimental and DFT Correlational

Ultrasound Assisted Synthesis, Molecular Structure,UV-Visible Assignments, MEP and Mulliken Charges Study of (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl) prop-2-en-1-one: Experimental and DFT Correlational

Elucidating the E‐Cadherin⋯ADTC5 Interactions: A Theoretical Examination of Amino Acid Active Site Binding on the Electronic Level via Density Functional Theory

Facile Synthesis of (S)‐2‐Aryl‐N‐(1‐phenylethylisonicotinamides) Derivatives via SMC Reaction: Their Thermodynamic and Spectroscopic Features via DFT Approach

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