Repozytorium Uniwersytetu Jagiellońskiego

Raman, surface-enhanced Raman, and density functional theory characterization of (diphenylphosphoryl)(pyridin-2-, -3-, and -4-yl)methanol

Raman, surface-enhanced Raman, and density functional ...

Metadane (Dublin Core) Proniewicz, Edyta [SAP11017634] pl Pięta, Ewa [USOS34480] pl Zborowski, Krzysztof [SAP11017641] pl Kudelski, Andrzej pl Boduszek, Bogdan pl Olszewski, Tomasz K. pl Kim, Younkyoo pl Proniewicz, Leonard [SAP11008736] pl 2015-05-20T08:13:12Z 2015-05-20T08:13:12Z 2014 pl
dc.identifier.issn 1089-5639 pl
dc.language eng pl
dc.title Raman, surface-enhanced Raman, and density functional theory characterization of (diphenylphosphoryl)(pyridin-2-, -3-, and -4-yl)methanol pl
dc.type JournalArticle pl
dc.description.physical 5614-5625 pl
dc.abstract.en This work presents near-infrared Raman spectroscopy (FT-RS) and surface-enhanced Raman scattering (SERS) studies of three pyridine-α-hydroxymethyl biphenyl phosphine oxide isomers: (diphenylphosphoryl)(pyridin-2-yl)methanol (α-Py), (diphenylphosphoryl)(pyridin-3-yl)methanol (β-Py), and (diphenylphosphoryl)(pyridin-4-yl)methanol (γ-Py) adsorbed onto colloidal and roughened in oxidation–reduction cycles silver surfaces. The molecular geometries in the equilibrium state and vibrational frequencies were calculated by density functional theory (DFT) at the B3LYP 6-311G(df,p) level of theory. The results imply that the most stable structure of the investigated molecules is a dimer created by two intermolecular hydrogen bonds between the H atom of the α-hydroxyl group (in up (HOU) or down (HOD) stereo bonds position) and the O atom of tertiary phosphine oxide (═O) of the two monomers. Comparison the FT-RS spectra with the respective SERS spectra allowed us to predict the orientation of the hydroxyphosphonate derivatives of pyridine that depends upon both the position of the substituent relative to the ring N atom (in α-, β-, and γ-position, respectively) and the type of silver substrate. pl
dc.description.volume 118 pl
dc.description.number 30 pl
dc.identifier.doi 10.1021/jp503392e pl
dc.identifier.eissn 1520-5215 pl
dc.title.journal The Journal of Physical Chemistry. A pl
dc.language.container eng pl
dc.affiliation Wydział Chemii : Zakład Fizyki Chemicznej pl
dc.subtype Article pl
dc.rights.original bez licencji pl
dc.pbn.affiliation USOS34480:UJ.WCh; pl
.pointsMNiSW [2014 A]: 30

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