Pretražite po imenu i prezimenu autora, mentora, urednika, prevoditelja

Napredna pretraga

Pregled bibliografske jedinice broj: 376979

Identification of Hydrogen Bond Modes in Polarized Raman Spectra of Single Crystals of Oxalic Acid Dihydrate


Mohaček Grošev, Vlasta; Grdadolnik, Jože; Stare, Jernej; Hadži, Dušan
Identification of Hydrogen Bond Modes in Polarized Raman Spectra of Single Crystals of Oxalic Acid Dihydrate // Journal of Raman spectroscopy, 40 (2009), 11; 1605-1614 doi:10.1002/jrs.2308 (međunarodna recenzija, članak, znanstveni)


CROSBI ID: 376979 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Identification of Hydrogen Bond Modes in Polarized Raman Spectra of Single Crystals of Oxalic Acid Dihydrate

Autori
Mohaček Grošev, Vlasta ; Grdadolnik, Jože ; Stare, Jernej ; Hadži, Dušan

Izvornik
Journal of Raman spectroscopy (0377-0486) 40 (2009), 11; 1605-1614

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
strong hydrogen bond ; Raman ; oxalic acid dihydrate ; CRYSTAL06

Sažetak
Polarized Raman spectra of single crystals of the α -polymorphs of protonated and deuterated oxalic acid dihydrate were recorded. The interpretation of the spectra is assisted by the periodic DFT calculation using the CRYSTAL06 program and by comparison with the infrared spectra of polycrystalline material. The agreement between the calculated and observed band frequencies is fair in the case of low anharmonicity modes, but marked differences appear with the stretching modes that are strongly anharmonic. A very broad feature extending between ~2000 and 1200 cm-1 is attributed to this mode. Notable is the topping of this feature by distinct bands that can be attributed to C=O stretchings, H2O scissorings and COH bendings coupled to C-O stretching. The assignments are supported by isotope effects. However, deuteration does not notably affect the frequency limits of the broad OH stretching band ; this suggests that the potential governing the proton dynamics is of the asymmetric double minimum type with a very low barrier. The calculated normal coordinates show a strong participation of the bending modes of water molecules in almost all internal acid motions as well as in the external phonons.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija



POVEZANOST RADA


Projekti:
098-0982904-2898 - Fizika i primjena nanostruktura i volumne tvari (Ivanda, Mile, MZOS ) ( POIROT)

Ustanove:
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Vlasta Mohaček Grošev (autor)

Poveznice na cjeloviti tekst rada:

doi onlinelibrary.wiley.com doi.org

Citiraj ovu publikaciju:

Mohaček Grošev, Vlasta; Grdadolnik, Jože; Stare, Jernej; Hadži, Dušan
Identification of Hydrogen Bond Modes in Polarized Raman Spectra of Single Crystals of Oxalic Acid Dihydrate // Journal of Raman spectroscopy, 40 (2009), 11; 1605-1614 doi:10.1002/jrs.2308 (međunarodna recenzija, članak, znanstveni)
Mohaček Grošev, V., Grdadolnik, J., Stare, J. & Hadži, D. (2009) Identification of Hydrogen Bond Modes in Polarized Raman Spectra of Single Crystals of Oxalic Acid Dihydrate. Journal of Raman spectroscopy, 40 (11), 1605-1614 doi:10.1002/jrs.2308.
@article{article, author = {Moha\v{c}ek Gro\v{s}ev, Vlasta and Grdadolnik, Jo\v{z}e and Stare, Jernej and Had\v{z}i, Du\v{s}an}, year = {2009}, pages = {1605-1614}, DOI = {10.1002/jrs.2308}, keywords = {strong hydrogen bond, Raman, oxalic acid dihydrate, CRYSTAL06}, journal = {Journal of Raman spectroscopy}, doi = {10.1002/jrs.2308}, volume = {40}, number = {11}, issn = {0377-0486}, title = {Identification of Hydrogen Bond Modes in Polarized Raman Spectra of Single Crystals of Oxalic Acid Dihydrate}, keyword = {strong hydrogen bond, Raman, oxalic acid dihydrate, CRYSTAL06} }
@article{article, author = {Moha\v{c}ek Gro\v{s}ev, Vlasta and Grdadolnik, Jo\v{z}e and Stare, Jernej and Had\v{z}i, Du\v{s}an}, year = {2009}, pages = {1605-1614}, DOI = {10.1002/jrs.2308}, keywords = {strong hydrogen bond, Raman, oxalic acid dihydrate, CRYSTAL06}, journal = {Journal of Raman spectroscopy}, doi = {10.1002/jrs.2308}, volume = {40}, number = {11}, issn = {0377-0486}, title = {Identification of Hydrogen Bond Modes in Polarized Raman Spectra of Single Crystals of Oxalic Acid Dihydrate}, keyword = {strong hydrogen bond, Raman, oxalic acid dihydrate, CRYSTAL06} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


Citati:





    Contrast
    Increase Font
    Decrease Font
    Dyslexic Font