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Pregled bibliografske jedinice broj: 1059957

Solution and solid state studies of hydrogen bonding in substituted oxazolidinones by spectroscopic and quantum chemical methods


Jednačak, Tomislav; Majerić Elenkov, Maja; Hrenar, Tomica; Sović, Karlo; Parlov Vuković, Jelena; Novak, Predrag
Solution and solid state studies of hydrogen bonding in substituted oxazolidinones by spectroscopic and quantum chemical methods // New journal of chemistry, 44 (2020), 16; 6456-6463 doi:10.1039/c9nj06349h (međunarodna recenzija, članak, znanstveni)


CROSBI ID: 1059957 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Solution and solid state studies of hydrogen bonding in substituted oxazolidinones by spectroscopic and quantum chemical methods

Autori
Jednačak, Tomislav ; Majerić Elenkov, Maja ; Hrenar, Tomica ; Sović, Karlo ; Parlov Vuković, Jelena ; Novak, Predrag

Izvornik
New journal of chemistry (1144-0546) 44 (2020), 16; 6456-6463

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

Ključne riječi
oxazolidinones ; hydrogen bonding ; solution and solid state structure ; NMR spectroscopy ; vibrational spectroscopy ; quantum chemical calculations

Sažetak
Structure and hydrogen bonding interactions of bioactive oxazolidinones have been studied by means of NMR and vibrational spectroscopies and quantum chemical calculations. We have demonstrated that oxazolidinone derivatives form hydrogen bonds in solution and solid state. Conformational space search has revealed predominant conformations in solution. In low polarity solvents, such as chloroform, dimers are formed presumably by intermolecular hydrogen bonds between two oxazolidinone molecules forming the most stable complexes, which has also been found in the solid state by IR spectroscopy and crystallography. In solvents of higher polarities, like methanol and dimethylsulfoxide, intermolecular interactions with solvent molecules and in dimers are present. As expected, raising the temperature broke hydrogen bonds, which was reflected in down-field chemical shifts of corresponding resonances. On the other hand, raising the solution concentration considerably affected oxazolidinone resonances only in chloroform, corroborating the formation of oxazolidinone dimers. These results may help in better understanding oxazolidinone structure, properties and interactions when designing new bioactive compounds and pharmaceutical products.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekti:
HRZZ-IP-2016-06-3775 - Aktivnošću i in silico usmjeren dizajn malih bioaktivnih molekula (ADESIRE) (Hrenar, Tomica, HRZZ - 2016-06) ( POIROT)

Ustanove:
INA-Industrija nafte d.d.,
Institut "Ruđer Bošković", Zagreb,
Prirodoslovno-matematički fakultet, Zagreb

Citiraj ovu publikaciju

Jednačak, Tomislav; Majerić Elenkov, Maja; Hrenar, Tomica; Sović, Karlo; Parlov Vuković, Jelena; Novak, Predrag
Solution and solid state studies of hydrogen bonding in substituted oxazolidinones by spectroscopic and quantum chemical methods // New journal of chemistry, 44 (2020), 16; 6456-6463 doi:10.1039/c9nj06349h (međunarodna recenzija, članak, znanstveni)
Jednačak, T., Majerić Elenkov, M., Hrenar, T., Sović, K., Parlov Vuković, J. & Novak, P. (2020) Solution and solid state studies of hydrogen bonding in substituted oxazolidinones by spectroscopic and quantum chemical methods. New journal of chemistry, 44 (16), 6456-6463 doi:10.1039/c9nj06349h.
@article{article, year = {2020}, pages = {6456-6463}, DOI = {10.1039/c9nj06349h}, keywords = {oxazolidinones, hydrogen bonding, solution and solid state structure, NMR spectroscopy, vibrational spectroscopy, quantum chemical calculations}, journal = {New journal of chemistry}, doi = {10.1039/c9nj06349h}, volume = {44}, number = {16}, issn = {1144-0546}, title = {Solution and solid state studies of hydrogen bonding in substituted oxazolidinones by spectroscopic and quantum chemical methods}, keyword = {oxazolidinones, hydrogen bonding, solution and solid state structure, NMR spectroscopy, vibrational spectroscopy, quantum chemical calculations} }
@article{article, year = {2020}, pages = {6456-6463}, DOI = {10.1039/c9nj06349h}, keywords = {oxazolidinones, hydrogen bonding, solution and solid state structure, NMR spectroscopy, vibrational spectroscopy, quantum chemical calculations}, journal = {New journal of chemistry}, doi = {10.1039/c9nj06349h}, volume = {44}, number = {16}, issn = {1144-0546}, title = {Solution and solid state studies of hydrogen bonding in substituted oxazolidinones by spectroscopic and quantum chemical methods}, keyword = {oxazolidinones, hydrogen bonding, solution and solid state structure, NMR spectroscopy, vibrational spectroscopy, quantum chemical calculations} }

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


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