Now showing items 1-10 of 59
Experimental, Ab İnitio And Density Functional Theory Studies On Sulfadiazine
(Elsevier Science Bv, Po Box 211, 1000 Ae Amsterdam, Netherlands, 2009-04-30)
In the present study, combined experimental and computational study on molecular vibrations of free sulfadiazine has been reported. The theoretically possible stable conformers of free sulfadiazine molecule in electronically ...
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 ...
Micro-Raman, FTIR, SEM-EDX And Structural Analysis Of The Canakkale Meteorite
(Pergamon-Elsevier Science Ltd, The Boulevard, Langford Lane, Kidlington, Oxford Ox5 1Gb, England, 2012-06-15)
This study demonstrates for the first time, the spectroscopic characterization of Canakkale Meteorite that fell at Canakkale, Republic of Turkey (40 degrees 8'44 '' N; 26 degrees 24'23 '' E). The olivine group [(Mg, ...
FTIR Spectroscopic And Quantum Chemical Studies On Hydantoin
(Maik Nauka/Interperiodica/Springer, 233 Spring St, New York, Ny 10013-1578 Usa, 2012-05)
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 ...
Conformational Analysis And Vibrational Spectroscopic Studies On Dapsone
(Maik Nauka/Interperiodica/Springer, 233 Spring St, New York, Ny 10013-1578 Usa, 2012-11)
In this study, the theoretical conformation analysis of free dapsone has been performed by single point energy calculations at both semi-empirical PM3 and DFT/B3LYP-3-21G theory levels and three stable conformers were ...
Conformational analysis and vibrational study of sulfanilamide
(Elsevier Science Bv, Po Box 211, 1000 Ae Amsterdam, Netherlands, 2013-01)
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 ...
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 ...
Structural and spectroscopic characterization of the second polymorph of 1-methylhydantoin
(Elsevier Science Bv, Po Box 211, 1000 AE Amsterdam, Netherlands, 2017-11-15)
In a previous study [Nogueira, B.A.; Ildiz, G.O.; Canotilho, J.; Eusebio, M. E. S.; Fausto, R. J. Phys. Chem. A, 2014, 118, 5994-6008], two different polymorphs of 1-methylhydantoin (1-MH, C4H6N2O2) were identified using ...
Near-infrared in situ generation of the higher-energy trans conformer of tribromoacetic acid: Observation of a large-scale matrix-site changing mediated by conformational conversion
(Amer Inst Physics, 1305 Walt Whitman Rd, Ste 300, Melville, Ny 11747-4501 USA, 2018-01-28)
The first observation of the higher-energy conformer of tribromoacetic acid (trans-TBAA) is reported. The conformer was produced in cryogenic matrices (Ar, Kr, and N-2) by in situ selective narrowband near-infrared excitation ...