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FT-IR, FT-Raman, NMR and UV-Vis spectra and DFT calculations of 5-bromo-2-ethoxyphenylboronic acid (monomer and dimer structures).
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TLDR
The computational results diagnose the most stable conformer of 5Br2EPBA as Trans-Cis (TC) form as well as a detailed description of the structural and physicochemical properties of the title molecule.About:
This article is published in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.The article was published on 2015-02-25. It has received 26 citations till now. The article focuses on the topics: Molecular geometry & HOMO/LUMO.read more
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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
TL;DR: In this article, the authors deal with the synthesis, characterization and density functional theory (DFT) study of (E)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (DTMPP).
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Green Emission of Tb-doped Mg-Al Layered Double Hydroxide Response to L-lysine
TL;DR: Results indicated that the green emission of Tb-LDH response to Lys was possibly owing to interaction between the Tb -LDH and Lys, which would be potential application in detecting L-lysine.
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NMR, FT-IR, Raman and UV–Vis spectroscopic investigation and DFT study of 6-Bromo-3-Pyridinyl Boronic Acid
Gökhan Dikmen,Özgür Alver +1 more
TL;DR: In this paper, the structural properties of 6-Bromo-3-pyridinyl Boronic acid (6B3PBA; C5H5BBrNO2) were studied experimentally and theoretically using FT-IR and Raman spectroscopic methods.
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Investigation of DNA binding and molecular docking propensity of phthalimide derivatives: in vitro antibacterial and antioxidant assay
TL;DR: A series of N-substituted tetrabromphthalimide derivatives were synthesized by condensation reaction using TBP-anhydride with 3,5-diamino-1,2,4-triazole/ 2,6diaminopyridine/2,6-dimino-4-hydroxy pyrimidine/ o-tolidine as discussed by the authors, which showed potential activity against Escherichia coli (100 μg/mL) and Streptococcus mutans (150 ǫμ
Fabrication, Characterization and Biological Fate of Phytochemical Delivery System
TL;DR: This chapter discusses the history and present situation of polymethoxyflavone, as well as some of the issues raised in the study, which was based on a report published in The Lancet Journal of Internal Medicine in 2016.
References
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Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
Journal ArticleDOI
Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
Book
Spectrometric identification of organic compounds
TL;DR: In this paper, a sequence of procedures for identifying an unknown organic liquid using mass, NMR, IR, and UV spectroscopy is presented, along with specific examples of unknowns and their spectra.