Now showing items 11-20 of 59
Structural transformations of 3-fluoro and 3-fluoro-4-methoxy benzaldehydes under cryogenic conditions: A computational and low temperature infrared spectroscopy investigation
(Elsevier Science Bv, Po Box 211, 1000 AE Amsterdam, Netherlands, 2018-05-31)
Structural transformations of 3-fluorobenzaldehyde (C7H5FO, 3FBA) and 3-fluoro-4-methoxybenzaldehyde (C8H7FO2, 3F4MBA), taking place in different solid phase environments and at low temperature, were investigated by infrared ...
FT-IR spectroscopy and multivariate analysis as an auxiliary tool for diagnosis of mental disorders: Bipolar and schizophrenia cases
(Pergamon-Elsevier Science Ltd, The Boulevard, Langford Lane, Kidlington, Oxford Ox5 1Gb, England, 2016-01-05)
In this study, a methodology based on Fourier-transform infrared spectroscopy and principal component analysis and partial least square methods is proposed for the analysis of blood plasma samples in order to identify ...
5-Methylhydantoin: from isolated molecules in a low-temperature argon matrix to solid state polymorphs characterization
(Amer Chemical Soc, 1155 16th St, Nw, Washington, Dc 20036 USA, 2017-07-20)
The molecular structure, vibrational spectra and photochemistry of 5-methylhydantoin (C4H6N2O2; 5-MH) were studied by matrix isolation infrared spectroscopy and theoretical calculations at the DFT(B3LYP)/6-311++G(d,p) ...
UV-lnduced Transformations of 3-Chloro-4-methoxy-benzaldehyde in Low-Temperature Matrices
Halogen- and methoxy-substituted benzaldehydes are relevant compounds in various fields, from fragrance industry to agrochemicals or drugs manufacturing [1,2], In the present study, 3-chloro-4-methoxy-benzaldehyde (3CMBA; ...
Structure and Spectro-scopic Properties of Nickel(II) Dimethylxanthate
The structural and spectroscopic characterization of nickel(II) dimethyl xanthate is described. DFT calculations revealed that the isolated molecule of the complex may exist in two nearly degenerated conformers (cis and ...