A theoretical study of the vibrational spectrum of cellobiose within the framework of the additive model of interatomic interactions

Andrianov, V. M.; Zhbankov, R. G.; Dashevskii, V. G.

doi:10.1007/bf00746852

Cited by 5 publications

(4 citation statements)

References 4 publications

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“…The state frequencies were obtained from ref . for leucine enkephalin, from ref . for cellobiose, and were determined by high level quantum chemical calculations for PEG8 and dibutyl phthalate (see Supporting Information Table S1 and S2).…”

Section: Resultssupporting

confidence: 82%

An approach to estimate the activation energies of fragmentation occurring in quadrupole collision cell of the mass spectrometer

et al. 2017

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r e v i ew b u t h a s n o t b e e n t h r o u g h t h e c o p y e d i t i n g , t y p e s e t t i n g , p a g i n a t i o n a n d p r o o f r e a d i n g p r o c e s s w h i c h m a y l e a d t o d i f f e r e n c e s b e tw e e n t h i s v e r s i o n a n d t h e V e r s i o n o f R e c o r d . P l e a s e c i t e t h i s a r t i c l e a s d o i : 1 0 . 1 0 0 2 / jm s . 3 9 7 1 T h i s a r t i c l e i s p r o t e c t e d b y c o p y r i g h t . A l l r i g h t s r e s e r v e d .

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Section: Resultssupporting

confidence: 82%

An approach to estimate the activation energies of fragmentation occurring in quadrupole collision cell of the mass spectrometer

et al. 2017

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“…The bands observed to 877 cm -1 and 852 cm -1 on the Raman spectrum of lactose are well reproduced and which are due respectively to the rocking of CH 2 group and the torsion of C-O endocyclic of galactose. Normal coordinate calculations performed by different authors [4,10,12,44,54,55] also show that the frequencies of two fundamental vibrational modes fall within the 900-800 spectral range.…”

Section: The 900 CM -1 -800 Cm -1 Rangementioning

confidence: 88%

“…This region is divided into two sub region, the first between 3700 cm -1 and 3000 cm -1 for the stretching vibrations of OH. The position and shape of these bands are used to obtain information on the hydrogen bonds can be formed with the OH [44,45]. The second of 3000 cm -1 to 2900 cm -1 for the CH stretching type.…”

Section: The 3700 CM -1 -2800 Cm -1 Rangementioning

confidence: 99%

“…In the IR spectrum and according to the results of theoretical calculation, the frequencies are mainly due to the C-C and C-O stretching as well as to the deformations of atomic groups OCH, COH and CCH. The bands between 1200 cm -1 and 1000 cm -1 are assignment to the elongations of an endocyclic and exocyclic C-O bonds and C-C, the latter are coupled with angular deformations of COH, OCH, CCH and HCH [4,10,12,44,54,55].…”

Section: The 1200 CM -1 -900 Cm -1 Rangementioning

confidence: 99%

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Harmonic Dynamics of a-D-Lactose in the Crystalline State

Gafour¹,

Bouterfas²,

Bekhti³

et al. 2011

J Mol Imag Dynamic

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Vibrational spectra of lactose molecule in the solid-state have been reproduced in the 4000-50 cm-1. The modified Urey Bradley Shimanouchi force field (mUBSFF) has been employed combined with an intermolecular potential energy function that includes Van der Waals interactions, electrostatic terms and an explicit hydrogen bond function. The force constants established previously for α-D-glucopyranose and β-D-galactopyranose as well as the crystallographic data of α-D-lactose monohydrate were the starting parameters for the present work. Satisfying calculated frequencies with suitable assignments have been obtained. Good agreements have been found between our results and those of vibration spectra of other disaccharides and monosaccharides.

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Rapidly calculated DFT relaxed iso-potential ϕ/ψ maps: β-cellobiose

Schnupf

Momany

2011

Cellulose

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New cellobiose / H /w H maps are generated using a mixed basis set DFTr method, found to achieve a high level of confidence while reducing computer resources dramatically. Relaxed iso-potential maps are created for different conformational states of cellobiose, showing how glycosidic bond dihedral angles vary as different sets of hydroxymethyl rotamers and hydroxyl directions are examined. These maps are generated, fixing the dihedral / H and w H values at ten degree intervals and energy optimizing the remaining geometry using the B3LYP/6-31?G* functional for all atoms except carbon atoms, where the functional B3LYP was used with the mixed basis set, 4-31G. Mapping results are compared between in vacuo structures using the mixed basis set, in vacuo using the full basis set, and those in which the implicit solvent method, COSMO, is included with the mixed basis set. Results show significant changes in position of energy minima with variation in hydroxyl rotamers and with application of solvent. Unique to this study is the mapping of the hydration energy at each / H /w H point on the map using the energy derived at each point by applying COSMO. Using hydration gradients as a guide one observes directional solvent driven changes in the minimum energy positions. Interesting internal coordinate variances are described.

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A theoretical study of the vibrational spectrum of cellobiose within the framework of the additive model of interatomic interactions

Cited by 5 publications

References 4 publications

An approach to estimate the activation energies of fragmentation occurring in quadrupole collision cell of the mass spectrometer

An approach to estimate the activation energies of fragmentation occurring in quadrupole collision cell of the mass spectrometer

Harmonic Dynamics of a-D-Lactose in the Crystalline State

Rapidly calculated DFT relaxed iso-potential ϕ/ψ maps: β-cellobiose

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