Experimental and theoretical exploration on single crystal, structural, and quantum chemical parameters of (E)‐7‐(arylidene)‐1,2,6,7‐tetrahydro‐8H‐indeno[5,4‐b]furan‐8‐one derivatives: A comparative study
19 Apr 2020-Journal of The Chinese Chemical Society (John Wiley & Sons, Ltd)-Vol. 67, Iss: 10, pp 1763-1777
About: This article is published in Journal of The Chinese Chemical Society.The article was published on 2020-04-19. It has received 21 citations till now. The article focuses on the topics: Furan.
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TL;DR: In this article, the authors reported the expeditious synthesis of ten new antifungal and antioxidant agents containing heterocyclic linked 7-arylidene indanone moiety.
15 citations
TL;DR: In this paper, a series of 6 1,4-benzodioxan-6-yl substituted chalcone derivatives were synthesized by the base-catalyzed Claisen-Schmidt reaction of the 1-(2,3-dihydrobenzo[b][1,4]dioxin-6]-ethan-1-one with fluoro and chloro substituted aromatic aldehydes.
15 citations
TL;DR: In this paper, a combined study on the theoretical and experimental investigation of structural, molecular, and spectral properties of ethyl 4-(3, 4-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (EDMT) is presented.
Abstract: n the current investigation, we wish to report a combined study on the theoretical and experimental investigation of structural, molecular, and spectral properties of ethyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (EDMT). The EDMT molecule is synthesized and characterized by UV-Visible, FT-IR, 1H NMR, 13C NMR, DEPT, and mass spectral techniques. The density functional theory (DFT) investigation was performed by using the B3LYP level of theory at 6-311++G (d,p) basis set. Frontier molecular orbital (FMO) analysis is likewise examined. An TD-DFT method was used for the UV-Visible spectral analysis by using the B3LYP level and 6-311++G (d,p) basis set in the DMSO solvent. Experimental and theoretical UV-Visible spectra were compared in the present study. Various reactivity descriptors are discussed. Besides, Mulliken atomic charges, molecular electrostatic surface potential (MESP), and some valuable thermodynamic functions are studied.
11 citations
TL;DR: In this article, the combined experimental and computational study along with antimicrobial screening of two tri-fluorinated chalcones from 1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl) was reported.
11 citations
01 Jan 2021
TL;DR: In this article, the authors explored a detailed comprehensive study on the computational, antibacterial and antifungal studies of pyrazoline derivatives, and the molecular structure, optimized geometrical parameters, UV and vibrational assignments were established by the density functional theory (DFT); the Becke-3-Lee-Yang-Parr (B3LYP) functional with 6-311++G(d,p) basis set.
Abstract: The present study explores a detailed comprehensive study on the computational, antibacterial and antifungal studies of pyrazoline derivatives. Four chalcones and corresponding 5-aryl-3-(4-fluorophenyl)-1-phenyl-4,5-dihydro-1H-pyrazoles were synthesized in PEG-400 and the structure of the pyrazolines were affirmed by IR, 1H NMR, and 13C NMR spectral techniques. The PEG-400 mediated synthesis of pyrazoline derivatives is effective, eco-friendly, and straightforward. The molecular structure, optimized geometrical parameters, UV and vibrational assignments were established by the density functional theory (DFT); the Becke-3-Lee-Yang-Parr (B3LYP) functional with 6-311++G(d,p) basis set. The absorption energies, excitation energy, oscillator strength, and transitions of four pyrazolines were computed using time-dependent density functional theory (TD-DFT) at B3LYP/6-311++G(d,p) level of theory for B3LYP/6-311++G(d,p) optimized geometries. The FMO study affirms that the molecule FPMP has the lowest bandgap with maximum charge transfer. A good correlation between theoretical and experimental UV and vibrational findings was obtained. Various global descriptors like were electronegativity, absolute hardness, global softness, global electrophilicity, chemical potential, and the maximum number of electrons transferred (Nmax) were calculated. The phenyl ring attached to nitrogen is likely to react with electrophiles, as shown in a molecular electrostatic potential surface analysis. The antibacterial screening was performed against two Gram-positive bacterial strains namely S. aureus and B. subtilis and two Gram-negative bacterial strains namely E. coli and P. vulgaris. On the other hand, the antifungal evaluation of the synthesized pyrazoline derivatives was carried out against two fungal strains namely A. niger and C. albicans.
10 citations
References
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TL;DR: In this paper, Fock's Naherungsmethode zur Behandung des quantenmechanischen Mehrelektronenproblems aufgestellten Gleichungen werden auf etwas allgemeinerer Grundlage diskutiert.
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TL;DR: This perspective reviews some recent progress and ongoing challenges in density functional theory.
Abstract: Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science. Electronic structure problems in a dazzling variety of fields are currently being tackled. However, DFT has many limitations in its present form: too many approximations, failures for strongly correlated systems, too slow for liquids, etc. This perspective reviews some recent progress and ongoing challenges.
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TL;DR: Global quantities like the electronic chemical potential μ, the electrophilicity ω and the nucleophilicity N indices, and local condensed indices, as the most relevant indices for the study of organic reactivity are discussed.
Abstract: Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity. A large number of reactivity indices have been proposed in the literature. Herein, global quantities like the electronic chemical potential μ, the electrophilicity ω and the nucleophilicity N indices, and local condensed indices like the electrophilic P k + and nucleophilic P k − Parr functions, as the most relevant indices for the study of organic reactivity, are discussed.
663 citations
TL;DR: In this article, the authors summarized the recent advances of classical density functional theory with emphasis on applications to quantitative modeling of the phase and interfacial behavior of condensed fluids and soft materials, including colloids, polymer solutions, nanocomposites, liquid crystals, and biological systems.
Abstract: Understanding the microscopic structure and macroscopic properties of condensed matter from a molecular perspective is important for both traditional and modern chemical engineering. A cornerstone of such understanding is provided by statistical mechanics, which bridges the gap between molecular events and the structural and physiochemical properties of macro- and mesoscopic systems. With ever-increasing computer power, molecular simulations and ab initio quantum mechanics are promising to provide a nearly exact route to accomplishing the full potential of statistical mechanics. However, in light of their versatility for solving problems involving multiple length and timescales that are yet unreachable by direct simulations, phenomenological and semiempirical methods remain relevant for chemical engineering applications in the foreseeable future. Classical density functional theory offers a compromise: on the one hand, it is able to retain the theoretical rigor of statistical mechanics and, on the other hand, similar to a phenomenological method, it demands only modest computational cost for modeling the properties of uniform and inhomogeneous systems. Recent advances are summarized of classical density functional theory with emphasis on applications to quantitative modeling of the phase and interfacial behavior of condensed fluids and soft materials, including colloids, polymer solutions, nanocomposites, liquid crystals, and biological systems. Attention is also given to some potential applications of density functional theory to material fabrications and biomolecular engineering. © 2005 American Institute of Chemical Engineers AIChE J, 2006
357 citations
01 Jan 2006
TL;DR: In this article, the authors summarized recent advances of classical density functional theory with emphasis on applications to quantitative modeling of the phase and interfacial behavior of condensed fluids and soft materials, including colloids, polymer solutions, nanocomposites, liquid crystals, and biological systems.
Abstract: Understanding the microscopic structure and macroscopic properties of condensed matter from a molecular perspective is important for both traditional and modern chemical engineering. A cornerstone of such understanding is provided by statistical mechanics, which bridges the gap between molecular events and the structural and physiochemical properties of macro- and mesoscopic systems. With ever-increasing computer power, molecular simulations and ab initio quantum mechanics are promising to provide a nearly exact route to accomplishing the full potential of statistical mechanics. However, in light of their versatility for solving problems involving multiple length and timescales that are yet unreachable by direct simulations, phenomenological and semiempirical methods remain relevant for chemical engineering applications in the foreseeable future. Classical density functional theory offers a compromise: on the one hand, it is able to retain the theoretical rigor of statistical mechanics and, on the other hand, similar to a phenomenological method, it demands only modest computational cost for modeling the properties of uniform and inhomogeneous systems. Recent advances are summarized of classical density functional theory with emphasis on applications to quantitative modeling of the phase and interfacial behavior of condensed fluids and soft materials, including colloids, polymer solutions, nanocomposites, liquid crystals, and biological systems. Attention is also given to some potential applications of density functional theory to material fabrications and biomolecular engineering. © 2005 American Institute of Chemical Engineers AIChE J, 52: 1169 –1193, 2006
274 citations