Journal ArticleDOI
Quantum chemical and spectroscopic (FT-IR and FT-Raman) investigations of 3-methyl-3h-imidazole-4-carbaldehyde.
Turgay Polat,Şenay Yurdakul +1 more
TLDR
Optimize geometric parameters, conformational equilibria, normal mode frequencies, and corresponding vibrational assignments of 3M3HI4C were theoretically examined by quantum chemical methods for the first time and the most stable conformer of the title compound was determined.About:
This article is published in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.The article was published on 2014-12-10. It has received 11 citations till now. The article focuses on the topics: Polarizable continuum model & HOMO/LUMO.read more
Citations
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Cationic gemini-surfactants based on waste cooking oil as new ‘green’ inhibitors for N80-steel corrosion in sulphuric acid: A combined empirical and theoretical approaches
Mai M. Khalaf,Mai M. Khalaf,Ahmed H. Tantawy,Ahmed H. Tantawy,K. A. Soliman,Hany M. Abd El-Lateef,Hany M. Abd El-Lateef +6 more
TL;DR: In this article, two Gemini cationic surfactants have been prepared based on waste frying oil with full characterization by different spectral tools (FTIR, 1H NMR and 13C NMR), and investigated as sustainable inhibitors for N80-steel corrosion in 1.0 M sulphuric acid.
Journal ArticleDOI
Theoretical modeling and molecular level insights into the corrosion inhibition activity of 2-amino-1,3,4-thiadiazole and its 5-alkyl derivatives
TL;DR: In this paper, a density functional theory (DFT) with two functionals, namely B3lyP and CAM-B3LYP with the 6-311-G(d,p) basis set was performed on six 2-amino-5-alkyl-1,3,4-thiadiazole derivatives (IC-2 to IC-13) used as corrosion inhibitors for steel in 1.0-M H2SO4 solution.
Journal ArticleDOI
Corrosion inhibition of X70 sheets by a film-forming imidazole derivative at acidic pH
TL;DR: In this paper, the anticorrosion potential of a chemisorbed film formed from 3-imidazol-1-ylpropan-1amine (IMPA) against the degradation of X70 steel in 1 M HCl has been investigated using electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization techniques.
Journal ArticleDOI
Microwave-assisted ionothermal synthesis of SnSex nanodots: a facile precursor approach towards SnSe2 nanodots/graphene nanocomposites
TL;DR: In this paper, a facile approach towards spherical SnSe2 nanodots/graphene nanocomposites via an ionic liquid media assembly process was presented, which involved an easily scaled-up microwave-assisted ionothermal synthesis of SnSex Nanodots (NDs) as precursors by the reaction of elementary tin and selenium in Bmmim)Cl (Bmmim = 1-butyl-2,3-dimethyl imidazolium) followed by an assembly process under ambient conditions and subsequent thermal treatment.
Journal ArticleDOI
Vibrational assignments, spectroscopic investigation (FT-IR and FT-Raman), NBO, MEP, HOMO‒LUMO analysis and intermolecular hydrogen bonding interactions of 7-fluoroisatin, 7-bromoisatin and 1-methylisatin ‒ A comparative study
TL;DR: In this article, the theoretical and experimental studies were carried out on 7-fluoroisatin, 7-bromoisatin and 1-methylisatin using FT-Raman and FT-IR spectra.
References
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Journal ArticleDOI
Synthesis and characterization of p-benzophenoneoxycarbonylphenyl acrylate by means of experimental measurements and theoretical approaches, and bulk melt polymerization
Uğur Soykan,Sedat Çetin,B. Ozturk,F. Karaboga,Y. Zalaoglu,M. Dogruer,Gürcan Yildirim,Cabir Terzioglu +7 more
TL;DR: In this paper, a multidisciplinary study deals with not only the synthesis of p-benzophenoneoxycarbonylphenyl acrylate (BPOCPA) in the xylene solvent and production of poly(BPOC PA) by bulk melt polymerization and solution methods but also the characterization of BPOCPA experimentally (by DCS, UV, IR, 1 H NMR and PL) and theoretically (with DFT method, B3LYP) method for the first time.
Journal ArticleDOI
Theoretical Investigation of the Tautomerism of Isoorotic Acid in Gaseous and Aqueous Phases
TL;DR: In this article, the tautomeric and conformational equilibrium of isoorotic acid have been studied using Moller-Plesset second-order (MP2) and density functional theory (DFT) methods in the gas phase and aqueous solution (78.5) using the IPCM model.
Journal ArticleDOI
General synthesis of C substituted imidazoles.
Journal ArticleDOI
Density Functional Theory Study of Solvent Effects on the Structure and Vibrational Frequencies of Tetranitrotetraazabicyclooctane “bicyclo-HMX”
Ling Qiu,Xue-Hai Ju,Heming Xiao +2 more
TL;DR: In this paper, density functional theory (DFT) calculations have been performed on the high explosive compound tetranitrotetraazabicyclooctane (bicyclo-HMX) in gas phase employing the self-consistent field (SCF) theory and in different solvents, i.e. cyclohexane, dichloroethane, ethyl alcohol, acetonitrile, and water.
Journal Article
Efficient Synthesis of Imidazole Derivatives: An Important Synthon for the Preparation of Biologically Active Compounds
TL;DR: A simple, novel, and efficient method is developed for the synthesis of 4(5)-Chloro-imidazole-5(4)-carboxaldehyde derivatives that is amenable to large-scale use and flexible enough to allow the preparation of analogs.