Calculation and study of the IR absorption spectrum of hydantoin

Lebedev, R. S.; Chumakova, R. P.; Yakimenko, V. I.

doi:10.1007/bf00814183

Cited by 5 publications

(5 citation statements)

References 2 publications

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“…An IR spectrum of triphosgene (in KBr), obtained in order to rule out its presence (as an impurity) in the spectrum of L-Lys(Z)-NCA 3, showed a lone, very strong C@O stretching vibration at 1823 cm À1 . It is instructive to note that the analogous carbonyl doublet of glycolylurea (hydantoin) [79] absorbs around 1778 cm À1 and 1706 cm À1 , while those of succinic anhydride and maleic anhydride are observed at 1865 cm À1 and 1782 cm À1 ; and 1848 cm À1 and 1790 cm À1 , respectively [76]. Equally worth mentioning is the fact that the IR spectrum of an air-dried sample of the N-carboxyanhydride, prepared herein, showed only two C@O stretching bands at 1836 cm À1 and 1791 cm À1 (cf.…”

Section: Ft-ir Spectroscopymentioning

confidence: 99%

Microstructure characterization and thermal analysis of hybrid block copolymer α-methoxy-poly(ethylene glycol)-block-poly[ε-(benzyloxycarbonyl)-l-lysine] for biomedical applications

Izunobi

Higginbotham

2010

Journal of Molecular Structure

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Section: Ft-ir Spectroscopymentioning

confidence: 99%

Microstructure characterization and thermal analysis of hybrid block copolymer α-methoxy-poly(ethylene glycol)-block-poly[ε-(benzyloxycarbonyl)-l-lysine] for biomedical applications

Izunobi

Higginbotham

2010

Journal of Molecular Structure

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“…In literature there are several studies inves tigating the crystal structure and hydrogen bonding interaction of hydantoin [3,4]. Also, experimental and theoretical vibrational analysis of hydantoin and its cobalt complexes have been reported in some stud ies [7][8][9][10]. Up to our knowledge there were no vibra tional spectral study done by density functional com putations.…”

Section: Introductionmentioning

confidence: 98%

FTIR spectroscopic and quantum chemical studies on hydantoin

2012

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In this study the geometry optimization of monomeric and dimeric forms (D1, D2, and D3) of hydantoin molecule were done using DFT method employing 6-31++G(d, p) basis set. Harmonic and anharmonic wavenumbers and infrared intensities were computed at the same theory level. Experimental IR spectrum was recorded in the region 400-4000 cm -1 . It has also been characterized by 1 H and 13 C NMR spectrum. The hydrogen bond (HB) interaction of hydantoin was analyzed via dimers of hydantoin. Detailed vibrational wavenumber shifts and all vibrational mode analyses were reported. Total energy distributions (TED, %) calculations were done to characterize the fundamentals.

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“…Condensed phase vibrational spectroscopy studies of some hydantoins and hydantoin complexes have also been reported, − but practically, no information is available for this type of compounds in the gas phase or, more generally, for the isolated molecule situation.…”

Section: Introductionmentioning

confidence: 99%

Matrix Isolation Infrared Spectra and Photochemistry of Hydantoin

2013

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Hydantoin (C(3)H(4)N(2)O(2), 2,4-imidazolidinedione) was isolated in argon matrix at 10 K and its infrared spectrum and unimolecular photochemistry were investigated. The molecular structure of the compound was studied both at the DFT(B3LYP) and MP2 levels of approximation with valence triple- and quadruple-ζ basis sets (6-311++G(d,p); cc-pVQZ). It was concluded that the minima in the potential energy surfaces of the molecule correspond to C(1) symmetry structures. However, the energy barrier separating the two-equivalent-by-symmetry minima stays below their zero-point energy, which makes the C(s) symmetry structure, which separates the two minima, the experimentally relevant one. The electronic structure of the molecule was studied in detail by performing the Natural Bond Orbital analysis of its electronic configuration within the DFT(B3LYP)/cc-pVQZ space. The infrared spectrum of the matrix isolated compound was fully assigned also with help of the theoretically predicted spectrum. Upon irradiation at λ = 230 nm, matrix-isolated hydantoin was found to photofragment into isocyanic acid, CO, and methylenimine.

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Calculation and study of the IR absorption spectrum of hydantoin

Cited by 5 publications

References 2 publications

Microstructure characterization and thermal analysis of hybrid block copolymer α-methoxy-poly(ethylene glycol)-block-poly[ε-(benzyloxycarbonyl)-l-lysine] for biomedical applications

Microstructure characterization and thermal analysis of hybrid block copolymer α-methoxy-poly(ethylene glycol)-block-poly[ε-(benzyloxycarbonyl)-l-lysine] for biomedical applications

FTIR spectroscopic and quantum chemical studies on hydantoin

Matrix Isolation Infrared Spectra and Photochemistry of Hydantoin

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