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FTIR Investigation Of The O-H Center Dot Center Dot Center Dot Xe Interaction In Simple Carboxylic Acids In Solid Xenon
(Amer Inst Physics, Circulation & Fulfillment Div, 2 Huntington Quadrangle, Ste 1 N O 1, Melville, Ny 11747-4501 USA, 2012-08-14)
The O-H stretching region of the infrared spectra of a series of carboxylic acids in Xe matrices was investigated as a function of temperature. Upon increasing the temperature, the vO-H band site-components undergo reversible ...
Ab Initio and Raman Study of Medium Range Ordering in GeSe2 Glass
(Elsevier Science Bv, Po Box 211, 1000 Ae Amsterdam, Netherlands, 2013-08-01)
High resolution Raman spectra of GeSe2 glass were measured and fitted using individual Gaussian components. The structural origin of the components were interpreted using the results of ab initio density functional theory ...
Adsorption and Interaction of 5-fluorouracil with Montmorillonite and Saponite by FT-IR Spectroscopy
(ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, 2007-05-27)
Adsorption of 5-fluorouracil (5-FU) on montmorillonite and saponite has been investigated using FT-IR spectrometry. The intercalation of 5-FU within montmorillonite or saponite has been shown by X-ray diffraction to increase ...
A Vibrational Spectroscopy Study on Anserine and Its Aqueous Solutions
(Pergamon-Elsevier Science Ltd, The Boulevard, Langford Lane, Kidlington, Oxford Ox5 1Gb, England, 2015-10-05)
In this study based on vibrational spectroscopic measurements and Density Functional Theory (OFF), we aimed for a reliable interpretation of the IR and Raman spectra recorded for anserine in the solid phase and water (H2O) ...
Matrix Isolation Infrared Spectra and Photochemistry of Hydantoin
(Amer Inst Physics, 2 Huntington Quadrangle, Ste 1No1, Melville, Ny 11747-4501 USA, 2013-01-31)
Hydantoin (C3H4N2O2, 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 ...
New Ring-Like Models and ab Initio DFT Study of the Medium-Range Structures, Energy and Electronic Properties of GeSe2 Glass
(Taylor & Francis Ltd, 4 Park Square, Milton Park, Abingdon Ox14 4Rn, Oxon, England, 2013-07-01)
Ab initio DFT calculations were performed on GenSem nanoclusters (n=2, 3, 5, 6, 12; m=6-9, 14, 16, 30) that represent the local structure of GeSe2 glass and on some defect' GenSem clusters that are thought to be related ...
Molecular Structure, Infrared Spectra, Photochemistry, and Thermal Properties of 1-Methylhydantoin
(Amer Chemical Soc, 1155 16Th St, Nw, Washington, Dc 20036 Usa, 2014-08-07)
The structural, vibrational, and photochemical study of 1-methylhydantoin (1-MM, C4H6N2O2) was undertaken by matrix isolation infrared spectroscopy (in argon matrix; 10 K), complemented by quantum chemical calculations ...
Comparative Study of Antitumor Active Cyclo(Gly-Leu) Dipeptide: A Computational and Molecular Modeling Study
(Elsevier Science Bv, Po Box 211, 1000 AE Amsterdam, Netherlands, 2016-03)
The conformational behavior and vibrational spectra of cyclo(Gly-Leu) dipeptide, which is an important biological active compound and a therapeudic agent, have been investigated by computational methods. The theoretically ...
The Oretical and Experimental Vibrational Spectra of Kyotorphin Dipeptide
(Elsevier, 2005-06-03)
The vibrational wavenumbers of kyotorphin [l-Tyr1–d-Arg2] analogue (d-KTP) was determined by using theoretical and experimental methods. The optimised structure of kyotorphin was obtained on the basis of parameter set ...