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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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Poly(4-vinylphenylboronic acid) functionalized polypyrrole/graphene oxide nanosheets for simultaneous electrochemical determination of catechol and hydroquinone
Hui Mao,Meihong Liu,Zhenqian Cao,Chunguang Ji,Ying Sun,Daliang Liu,Shuyao Wu,Yu Zhang,Xi-Ming Song +8 more
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.
Journal ArticleDOI
Computational Spectroscopic Investigations on Structural validation with IR and Raman Experimental Evidence, Projection of UltraViolet-Visible Excitations, Natural Bond Orbital Interpretations, and Molecular Docking Studies under the Biological Investigation on N-Benzyloxycarbonyl-L-Aspartic Acid 1-Benzyl Ester
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.
Journal ArticleDOI
DFT/ and TD-DFT/PCM calculations of molecular structure, spectroscopic characterization, NLO and NBO analyses of 4-(4-chlorophenyl) and 4-[4-(dimethylamino) phenyl]-2-oxo-1,2,5,6-tetrahydrobenzo[h]quinoline-3-carbonitrile dyes
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.
Journal ArticleDOI
Synthesis and structural identification of boron based Schiff compounds with Ishikawa endometrial cancer and antioxidant activity
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-
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Synthesis, characterization, reaction mechanism prediction and biological study of mono, bis and tetrakis pyrazole derivatives against Fusarium oxysporum f. sp. Albedinis with conceptual DFT and ligand-protein docking studies.
Y. Kaddouri,Farid Abrigach,Sabir Ouahhoud,Redouane Benabbes,Mohamed El Kodadi,Ali Alsalme,Nabil Al-Zaqri,Ismail Warad,Rachid Touzani +8 more
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%.
References
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Carbon-13 NMR Chemical Shifts in Structural and Stereochemical Analysis
Erich Kleinpeter,Kalevi Pihlaja +1 more
TL;DR: Substituent effect correlations on the origin and stereochemical connections of the substituent effects conformational and configurational analysis and substituents effects on the 13C NMR chemical shifts of alicyclic compounds were studied in this article.
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The spectroscopic (FT-IR and FT-Raman) and theoretical studies of 5-bromo-salicylic acid
Mehmet Karabacak,Mustafa Kurt +1 more
TL;DR: In this paper, the structure and vibrations of 5-bromo-salicylic acid (5-BrSA, C 7 H 5 BrO 3 ) were investigated with the aid of quantum chemical calculations.
Journal ArticleDOI
Boronic acids-a novel class of bacterial mutagen.
TL;DR: It appears that boronic acids represent a novel class of bacterial mutagen that may not act by direct covalent binding to DNA, however, their mechanism of action remains to be elucidated and it cannot yet be determined whether or not they present a real genotoxic hazard.
Journal ArticleDOI
DFT, FT-Raman, FT-IR, solution and solid state NMR studies of 2,4-dimethoxyphenylboronic acid
Özgür Alver,Ce Mal Parlak +1 more
TL;DR: In this article, the optimal geometric structures concerning to the minimum on the potential energy surface was investigated by Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional theory method together with 6-31++G(d,p) basis set.
Journal ArticleDOI
Synthesis and antifungal and antibacterial bioactivity of cyclic diamines containing boronate esters
Alison M. Irving,Christopher M. Vogels,Liliya G. Nikolcheva,Janet P. Edwards,Xiao-Feng He,Michael G. Hamilton,Mark O. Baerlocher,Felix J. Baerlocher,Andreas Decken,Stephen A. Westcott +9 more
TL;DR: In this article, N2B heterocycles are formed from the reaction of ethylenediamine derivatives with 2-(4,4,5, 5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (2-HC(O)C6H4Bpin).