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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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Book
Solids and Surfaces: A Chemist's View of Bonding in Extended Structures
TL;DR: In this article, a case study of CO on Ni(100) Barriers to Chemisorption Chemiscorption is a Compromise Frontiers Orbitals in Three-Dimensional Extended Structures More than one Electronic Unit in the Unit Cell, Folding Bands Making Bonds in a Crystal The Peierls Distortion A Brief Excursion into the Third Dimension Qualitative Reasoning about Orbital Interactions on Surfaces The Fermi Level Matters Another Methodology and Some Credits What's New in the Solid References Index
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Molecular electrostatic potentials : concepts and applications
Jane S. Murray,K. D. Sen +1 more
TL;DR: In this paper, the authors proposed a model for quantifying the molecular electrostatic potentials of molecules and showed that the potentials can be used to predict the reactivity of proteins and nucleic acids.
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Carbon 13 NMR Spectroscopy
TL;DR: In this article, the chemical shift was used to measure the nuclear overhauser effect in 13C NMR Spectroscopy, and the effect of spin-lattice relaxation was investigated.
Journal ArticleDOI
Direct Scaling of Primitive Valence Force Constants: An Alternative Approach to Scaled Quantum Mechanical Force Fields
TL;DR: In this article, an alternative approach to the derivation of scaled quantum mechanical (SQM) force fields involving the direct scaling of individual primitive valence force constants from a full set of redundant valence coordinates is presented.