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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Journal ArticleDOI
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
Antagonistic properties of a natural product-Bicuculline with the gamma-aminobutyric acid receptor: studied through electrostatic potential mapping, electronic and vibrational spectra using ab initio and density functional theory.
TL;DR: The combination of experimental and calculated results provides an insight into the structural and vibrational spectroscopic properties of bicuculline.
Journal ArticleDOI
Quantum-chemical studies of the consequences of one-electron oxidation and one-electron reduction for imidazole in the gas phase and water
TL;DR: In this paper, the effects of one-electron oxidation and reduction on the stability of the tautomeric mixture of imidazolemic tautomers were investigated.
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Ab initio Hartree-Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one
TL;DR: The comparison of the theoretical and experimental geometries of the title compound indicated that the X-ray parameters fairly well agree with the theoretically obtained values for the most stable conformer.
Journal ArticleDOI
Vibrational spectral and quantum chemical investigations of tert-butyl-hydroquinone
TL;DR: In this paper, the Fourier transform infrared (FT-IR) and micro-Raman spectra of tert-butyl-hydroquinone were recorded in the region 4000-400cm −1 and 4000-50 cm −1, respectively.
Journal ArticleDOI
FT-IR, FT-Raman, NMR studies and ab initio-HF, DFT-B3LYP vibrational analysis of 4-chloro-2-fluoroaniline
M. Arivazhagan,D. Anitha Rexalin +1 more
TL;DR: Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis and confirms the occurrence of intramolecular charge transfer (ICT) within the molecule.