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Computational study of IR, Raman, and NMR spectra of 4-methylmethcathinone drug
Journal of Molecular Modeling, 2021Molecular electronic structure, IR, UV, and NMR spectra of the most popular cathinone, known as mephedrone or 4-methylmethcathinone (4-MMC), is studied thoroughly by quantum chemical calculation in terms of the density functional theory (DFT). Geometry optimization of 4-MMC and its hydrochloride complex is performed with the B3LYP functional, and all ...
Valentina Minaeva +3 more
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WebSpectra: Online NMR and IR Spectra for Students
Journal of Chemical Education, 2001WebSpectra is a World Wide Web site at UCLA through which organic chemistry students have convenient access to a library of problems in NMR and IR spectroscopy, ranging in difficulty from introductory to advanced. Students are presented with high-resolution spectra of unknown compounds in addition to the molecular formula. Expandable one-dimensional 1H
Craig A. Merlic +2 more
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IR, Raman and 13C NMR spectra of peroxotungstooxalate
Inorganica Chimica Acta, 1989The present authors have recently reported that tungsten carbide (WC) reacts with dilute hydrogen peroxide to give a yellow glassy peroxotungstate containing carbon (CWHPA). We have investigated the H + -WO 4 2− -C 2 O 4 2− -H 2 O 2 sytems spectroscopically in order to explain the relationship between the crystal structure and the behavior of CWHPA ...
M. Hashimoto +4 more
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IR and NMR Spectra of Crystalline and Amorphous Copper Metaborate
Russian Physics Journal, 2005IR and NMR spectroscopic investigations of crystalline and amorphous copper metaborate CuB 2 O 4 as well as of copper metaborate crystallized from the amorphous state have been carried out for the first time.
G. A. Petrakovskii +5 more
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1H NMR and IR spectra of methyl dichloropropanoates and butanoates
Tetrahedron, 1981Abstract Methyl dichloropropanoates and butanoates were synthesized and their 1H NMR and IR spectra were studied. Comparisons were made with the spectral characteristics of corresponding monochlorocompounds. Special attention was given to the elucidation of the characteristic spectral features associated with particular chlorine substitution patterns.
Maija Pitkänen +2 more
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The IR, Raman and NMR spectra and conformations of cyclohexylallene
Journal of Molecular Structure, 1990Abstract Three conformers of cyclohexylallene, designated I, II and III, were observed in the IR and Raman spectra. Metastable crystals formed by annealing an amorphous solid from 80 K to 140 K, and crystals formed under a pressure of 30 kbar at ambient temperature, contained conformer II.
A. Gatial +6 more
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The13C NMR, UV and IR absorption spectra of pyridinedicarboxylic acids
Chemistry of Heterocyclic Compounds, 1999The13C NMR, UV and IR absorption spectra of 2,3-, 2,4-, 2,5-, 2,6-, 3,4-, and 3,5-pyridinedicarboxylic acids were recorded and their spectral parameters were assigned. The influence of electronic properties of the substituents on the direction of the chemical shifts is discussed.
L. Wasylina +3 more
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IR- and NMR-spectra and structure of acyl salts of azomethins
Journal of Molecular Structure, 1990Abstract The products of interaction of number of aldimines with halide acyls have been studied using the molecular spectroscopy methods. The salt structures formed are shown to have ionic composition. Differences in reactivity of the salts are explained on the basis of information about their electronic composition.
C.Ju. Chotiy +4 more
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