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Korolevich, M. V.; Zhbankov, R. G.; Matusevich, L. V.; Derendyaev, B. G.; Piottukh-Peletskii, V. N.

doi:10.1023/a:1014334611934

Journal of Applied Spectroscopy

2001

DOI: 10.1023/a:1014334611934

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M. V. Korolevich

R. G. Zhbankov

L. V. Matusevich

et al.

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Cited by 4 publications

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“…Fully consistent calculation of frequencies and intensities of normal vibrations of selectively substituted nitrates of β-D-glucopyranoside has been reported [12][13][14][15][16]. Based on the results and a comparison of theoretical and experimental absorption spectra, the observed IR spectra of tetra-O-nitromethyl-β-D-glucopyranoside (TNMG) and 2,3-di-O-nitromethyl-β-D-glucopyranoside (2,3NMe) were interpreted in detail [12][13][14].…”

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confidence: 66%

“…Vibration spectra of monosaccharide nitrates have been analyzed theoretically [9][10][11][12][13][14][15][16]. Fully consistent calculation of frequencies and intensities of normal vibrations of selectively substituted nitrates of β-D-glucopyranoside has been reported [12][13][14][15][16].…”

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confidence: 99%

“…IR spectra of saccharide nitrates, model compounds for cellulose nitrates, have been systematically studied for more than 30 years [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16] in order to analyze their structure in view of the wide use of cellulose nitrates to produce powders, films, lacquers, glues, etc. However, the spectra of saccharide nitrates are not fully interpreted and spectra-structure correlations have not been established.…”

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confidence: 99%

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Analysis of glucopyranoside trinitrate IR spectrum

Korolevich

Piottukh-Peletskii

2008

J Appl Spectrosc

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The IR spectrum of 4-O-methyl-2,3,6-tri-O-nitromethyl-β-D-glucopyranoside has been interpreted in detail for the first time based on complete calculation of the normal vibration frequencies and absolute intensities of its IR absorption bands and a comparison of them with the corresponding experimental data. The results indicate that the location of the nitrates in cellulose nitrates can be determined experimentally from separate components of complicated absorption bands in the ranges 1700-1600 and 900-800 cm -1 of the IR spectrum.

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confidence: 66%

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confidence: 99%

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confidence: 99%

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Analysis of glucopyranoside trinitrate IR spectrum

Korolevich

Piottukh-Peletskii

2008

J Appl Spectrosc

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“…for different organic compounds. These programs have been used to carry out a full theoretical analysis of the frequencies and intensities and a detailed interpretation of the IR spectra for a number of monosaccharides and selectively substituted monosaccharide nitrates [10][11][12][13][14][15][16][17][18][19][20].…”

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confidence: 99%

Theoretical interpretation of spectral signs of an oxymethyl group in the IR spectrum of methyl-β-D-glucopyranoside

Korolevich

Zhbankova

2006

J Appl Spectrosc

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For the first time, we have assigned the observed absorption bands and interpreted the IR spectrum of methyl-β-D-glucopyranoside in detail in the 1500-800 cm -1 region, based on a full calculation of the frequencies and absolute intensities of the normal vibrations of the molecule and their comparison with the experimental data. We have identified two groups of spectral signs indicating an oxymethyl substituent has replaced the hydroxyl group on the C (1) atom in the glucopyranoside: absorption bands of medium intensity due to the characteristic vibrations of the substituent, and intense bands due to an unusual "interaction" between many structural moieties.Introduction. Vibrational spectroscopy is undoubtedly one of the most widespread methods for structural analysis of compounds, and it has found broad application in solving a number of problems of practical importance. We should note that the connections between the vibrational spectra and the structure of molecules are complex and distinctive. Consequently, as the molecules become more complicated, interpretation of the spectra requires drawing on as extensive a set of experimental data as possible (the results of analysis of other parameters, besides the frequencies, of the IR absorption bands and the lines in the Raman spectra; in a number of cases, study of the spectra of deuterated derivatives, etc.) and theoretical analysis of the molecular vibrations.Theoretical study of the spectra of specific classes of complicated compounds requires special procedures and approaches, and ignoring this fact may lead to significant reduction in the obtainable data, and often to insufficiently substantiated and erroneous conclusions. Such compounds include carbohydrates in particular.Properties of monosaccharides that are of practical value are mainly determined by the steric arrangement (conformation, configuration) of the individual groups of atoms determining the system of intramolecular and intermolecular interactions. But extracting information about the fine details of the structure of carbohydrates from observed vibrational spectra is an extremely difficult task, due to the complexity of the structure of these compounds, the strong dependence of their spectra on steric factors, and the diversity of the conformational forms of the molecules. A necessary condition for correct interpretation of vibrational spectra of monosaccharides and their derivatives is a full calculation of the frequencies and intensities of the molecular vibrations for these compounds. In this case, systematic study of whole classes of compounds with gradually more complicated molecular structures is especially important.Extensive experimental data on the vibrational spectra of carbohydrates has been accumulated and systematized at the Institute of Physics (National Academy of Sciences of Belarus) under the direction of R. G. Zhbankov [1][2][3][4][5]. A special procedure has been developed and an original software package has been created to calculate the frequencies, modes, potential energy d...

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“…The vibration at 1219 cm -1 was also localized on C 2 and was due to a vibration of the molecular moiety C 2 O 9 CH 3 involving the C 2 -O 1 bond of the pyranose ring. This vibration was highly characteristic in shape and remained so upon additional introduction of nitro substituents in molecules of selectively substituted glucopyranoside dinitrates [24,25]. It was concluded previously [18] that the appearance of strong peaks at ~1220 and 1400 cm -1 may provide an identifying signature for the presence of a hydroxymethyl substituent on C 2 .…”

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Calculation of the structure and IR spectrum of methyl-β-D-glucopyranoside by density functional theory

2010

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539.194 Structural-dynamic models of methyl-β-D-glucopyranoside have been constructed by a density functional method using a B3LYP functional in bases 6-31G(d) and 6-31+G(d,p). Energies have been minimized. Structures, dipole moments, polarizabilities, frequencies of normal modes in the harmonic approximation, and the intensity distribution in the molecular IR spectrum have been calculated. The calculation results have been compared with both the experimental spectra of methyl-β-D-glucopyranoside in the region 400-3700 cm -1 and data obtained within the framework of an approach that uses the classical valence-force method to calculate normal mode frequencies and the quantum-chemical CNDO/2 technique to calculate the electronic structure.Introduction. The construction of structural-dynamic models of molecules and molecular systems based on quantum-mechanical methods has become an essential part of research on the structure, optical spectra, and properties of compounds. The accuracy of quantum-mechanical calculations has risen significantly during the last three decades. This made it possible to use them in molecular spectroscopy. The satisfactory agreement of theoretical and experimental spectra provides indirect confirmation that the selected quantum-mechanical methods and approximations are correct and precise. The discrepancy between calculated harmonically and measured fundamental vibration frequencies is less than 4-5%. This enables the results of such calculations to be used to interpret measured vibrational spectra. The absolute error within the limits of this uncertainty turns out to be different for frequencies of normal vibrations. It is 150-200 cm -1 in the high-frequency range (2850-3750 cm

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Untitled

Cited by 4 publications

References 10 publications

Analysis of glucopyranoside trinitrate IR spectrum

Analysis of glucopyranoside trinitrate IR spectrum

Theoretical interpretation of spectral signs of an oxymethyl group in the IR spectrum of methyl-β-D-glucopyranoside

Calculation of the structure and IR spectrum of methyl-β-D-glucopyranoside by density functional theory

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