Raman, surface-enhanced Raman, and density functional theory characterization of (diphenylphosphoryl)(pyridin-2-, -3-, and -4-yl)methanol.
PBN-AR
Instytucja
Wydział Chemii (Uniwersytet Warszawski)
Informacje podstawowe
Główny język publikacji
en
Czasopismo
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN
1089-5639
EISSN
Wydawca
AMER CHEMICAL SOC
DOI
URL
Rok publikacji
2014
Numer zeszytu
Strony od-do
5614-5625
Numer tomu
118
Link do pełnego tekstu
Identyfikator DOI
Liczba arkuszy
Streszczenia
Język
en
Treść
This work presents near-infrared Raman spectroscopy (FT-RS) and surfaceenhanced 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.
Cechy publikacji
ORIGINAL_ARTICLE
Inne
System-identifier
540796