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

2014
journal article
article
16
cris.lastimport.wos2024-04-09T21:31:51Z
dc.abstract.enThis 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.affiliationWydział Chemii : Zakład Fizyki Chemicznejpl
dc.contributor.authorProniewicz, Edyta - 131481 pl
dc.contributor.authorPięta, Ewa - 106815 pl
dc.contributor.authorZborowski, Krzysztof - 101661 pl
dc.contributor.authorKudelski, Andrzejpl
dc.contributor.authorBoduszek, Bogdanpl
dc.contributor.authorOlszewski, Tomasz K.pl
dc.contributor.authorKim, Younkyoopl
dc.contributor.authorProniewicz, Leonard - 131552 pl
dc.date.accessioned2015-05-20T08:13:12Z
dc.date.available2015-05-20T08:13:12Z
dc.date.issued2014pl
dc.description.admin[AU] Proniewicz, Edyta [SAP11017634]pl
dc.description.number30pl
dc.description.physical5614-5625pl
dc.description.volume118pl
dc.identifier.doi10.1021/jp503392epl
dc.identifier.eissn1520-5215pl
dc.identifier.issn1089-5639pl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/7504
dc.languageengpl
dc.language.containerengpl
dc.rights.licencebez licencji
dc.subtypeArticlepl
dc.titleRaman, surface-enhanced Raman, and density functional theory characterization of (diphenylphosphoryl)(pyridin-2-, -3-, and -4-yl)methanolpl
dc.title.journalThe Journal of Physical Chemistry. Apl
dc.typeJournalArticlepl
dspace.entity.typePublication
cris.lastimport.wos
2024-04-09T21:31:51Z
dc.abstract.enpl
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.
dc.affiliationpl
Wydział Chemii : Zakład Fizyki Chemicznej
dc.contributor.authorpl
Proniewicz, Edyta - 131481
dc.contributor.authorpl
Pięta, Ewa - 106815
dc.contributor.authorpl
Zborowski, Krzysztof - 101661
dc.contributor.authorpl
Kudelski, Andrzej
dc.contributor.authorpl
Boduszek, Bogdan
dc.contributor.authorpl
Olszewski, Tomasz K.
dc.contributor.authorpl
Kim, Younkyoo
dc.contributor.authorpl
Proniewicz, Leonard - 131552
dc.date.accessioned
2015-05-20T08:13:12Z
dc.date.available
2015-05-20T08:13:12Z
dc.date.issuedpl
2014
dc.description.adminpl
[AU] Proniewicz, Edyta [SAP11017634]
dc.description.numberpl
30
dc.description.physicalpl
5614-5625
dc.description.volumepl
118
dc.identifier.doipl
10.1021/jp503392e
dc.identifier.eissnpl
1520-5215
dc.identifier.issnpl
1089-5639
dc.identifier.uri
http://ruj.uj.edu.pl/xmlui/handle/item/7504
dc.languagepl
eng
dc.language.containerpl
eng
dc.rights.licence
bez licencji
dc.subtypepl
Article
dc.titlepl
Raman, surface-enhanced Raman, and density functional theory characterization of (diphenylphosphoryl)(pyridin-2-, -3-, and -4-yl)methanol
dc.title.journalpl
The Journal of Physical Chemistry. A
dc.typepl
JournalArticle
dspace.entity.type
Publication

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