FT-IR, FT-Raman, NMR and UV-Vis spectra and DFT calculations of 5-bromo-2-ethoxyphenylboronic acid (monomer and dimer structures).
25 Feb 2015-Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (Elsevier)-Vol. 137, pp 1315-1333
TL;DR: 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.
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TL;DR: In this paper, a poly(4-vinylphenylboronic acid) (P4VPBA) functionalized polypyrrole/graphene oxide (PPy/GO) nanosheets, which combined the advantages of GO, PPy, and PBA groups, were successfully prepared by a simple polymerization of 4VPBA on the surface of pre-treated PPy/GO containing vinyl groups.
43 citations
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TL;DR: In this article, a hybrid Becke's three-parameter technique with the Lee-Yang-Par (B3LYP) correlation method of density functional theory with 6-311++G(d,p) basic set was used for the investigations on quantum computational spectroscopic calculations.
32 citations
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TL;DR: In this article, the structural parameters of 4-(4-chlorophenyl)-2-oxo-1,2,5,6-tetrahydrobenzo[h]quinoline-3-carbonitrile (CPC) and 4-[4-(dimethylamino) phenyl]-2.2.5.6.
29 citations
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TL;DR: In this article, boronic Schiff base compounds were synthesized from various amino acids and amino acid analogues, and the nomenclatures of obtained structures can be presented as; (E)-3-((4-boronobenzylidene)amino), 3-((carboxymethyl)thio)propanoic acid (1), E)-2-(( 4-borone-blockenylidenes) amino), Terephthalic acid(2), 4-methylpentanoic acids(3); (E]-2-
16 citations
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TL;DR: In this paper, 12 heterocyclic compounds were prepared using the condensation of hydroxymethanol pyrazole derivatives with different primary aminesas example 2-aminothiazole and 1-aminobenzotriazole to have a good yield up to 97%.
15 citations
References
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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.
Abstract: Despite the remarkable thermochemical accuracy of Kohn–Sham density‐functional theories with gradient corrections for exchange‐correlation [see, for example, A. D. Becke, J. Chem. Phys. 96, 2155 (1992)], we believe that further improvements are unlikely unless exact‐exchange information is considered. Arguments to support this view are presented, and a semiempirical exchange‐correlation functional containing local‐spin‐density, gradient, and exact‐exchange terms is tested on 56 atomization energies, 42 ionization potentials, 8 proton affinities, and 10 total atomic energies of first‐ and second‐row systems. This functional performs 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.
87,732 citations
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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.
Abstract: A correlation-energy formula due to Colle and Salvetti [Theor. Chim. Acta 37, 329 (1975)], in which the correlation energy density is expressed in terms of the electron density and a Laplacian of the second-order Hartree-Fock density matrix, is restated as a formula involving the density and local kinetic-energy density. On insertion of gradient expansions for the local kinetic-energy density, density-functional formulas for the correlation energy and correlation potential are then obtained. Through numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, it is demonstrated that these formulas, like the original Colle-Salvetti formulas, give correlation energies within a few percent.
84,646 citations
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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.
Abstract: This paper deals with the ground state of an interacting electron gas in an external potential $v(\mathrm{r})$. It is proved that there exists a universal functional of the density, $F[n(\mathrm{r})]$, independent of $v(\mathrm{r})$, such that the expression $E\ensuremath{\equiv}\ensuremath{\int}v(\mathrm{r})n(\mathrm{r})d\mathrm{r}+F[n(\mathrm{r})]$ has as its minimum value the correct ground-state energy associated with $v(\mathrm{r})$. The functional $F[n(\mathrm{r})]$ is then discussed for two situations: (1) $n(\mathrm{r})={n}_{0}+\stackrel{\ifmmode \tilde{}\else \~{}\fi{}}{n}(\mathrm{r})$, $\frac{\stackrel{\ifmmode \tilde{}\else \~{}\fi{}}{n}}{{n}_{0}}\ensuremath{\ll}1$, and (2) $n(\mathrm{r})=\ensuremath{\phi}(\frac{\mathrm{r}}{{r}_{0}})$ with $\ensuremath{\phi}$ arbitrary and ${r}_{0}\ensuremath{\rightarrow}\ensuremath{\infty}$. In both cases $F$ can be expressed entirely in terms of the correlation energy and linear and higher order electronic polarizabilities of a uniform electron gas. This approach also sheds some light on generalized Thomas-Fermi methods and their limitations. Some new extensions of these methods are presented.
38,160 citations
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01 Jan 1963
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.
Abstract: Presents a sequence of procedures for identifying an unknown organic liquid using mass, NMR, IR, and UV spectroscopy, along with specific examples of unknowns and their spectra,
11,753 citations