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Pregled bibliografske jedinice broj: 881456

Experimental evidence of 3-centre, 2-electron covalent bond character of the central O-H-O fragment on the Zundel cation in crystals of Zundel nitranilate tetrahydrate

Molčanov, Krešimir; Jelsch, Christian; Wenger, Emmanuel; Stare, Jernej; Madsen, Anders; Kojić-Prodić, Biserka
Experimental evidence of 3-centre, 2-electron covalent bond character of the central O-H-O fragment on the Zundel cation in crystals of Zundel nitranilate tetrahydrate // Crystengcomm, 19 (2017), 28; 3898-3901 doi:10.1039/C7CE00501F (međunarodna recenzija, članak, znanstveni)

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Naslov
Experimental evidence of 3-centre, 2-electron covalent bond character of the central O-H-O fragment on the Zundel cation in crystals of Zundel nitranilate tetrahydrate

Autori
Molčanov, Krešimir ; Jelsch, Christian ; Wenger, Emmanuel ; Stare, Jernej ; Madsen, Anders ; Kojić-Prodić, Biserka

Izvornik
Crystengcomm (1466-8033) 19 (2017), 28; 3898-3901

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

Ključne riječi
Zundel ion ; charge density ; bond order ; proton transfer

Sažetak
Charge density of the Zundel cationin the crystal of 2[H5O2]+[C6O8 N2]-∙4H2O, is studied by X-ray diffraction and periodic DFT calculations. Covalent nature of the central O-H-O bonds in the Zundel cation is revealed: electron density at the two O-H critical points is about 1.0 eÅ-3, corresponding to a three-centre, two-electron system. Bond orders derived from topology of electron density are 0.27 - 0.41, more similar to single O-H bonds (bond order 0.45 - 0.51) than H∙∙∙O hydrogen bonds (bond orders 0.05 - 0.10).

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA

Projekti:
HRZZ-IP-2014-09-4079 - Novi metal-organsi sustavi s oksalatnim i kinoidnim ligandima s podešenim svojstvima pogodnim za primjenu (NMOSBOQLWTPSFP) (Molčanov, Krešimir, HRZZ - 2014-09) ( CroRIS)

Ustanove:
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Biserka Kojić-Prodić (autor)

Avatar Url Krešimir Molčanov (autor)

Poveznice na cjeloviti tekst rada:

doi pubs.rsc.org

Citiraj ovu publikaciju:

Molčanov, Krešimir; Jelsch, Christian; Wenger, Emmanuel; Stare, Jernej; Madsen, Anders; Kojić-Prodić, Biserka
Experimental evidence of 3-centre, 2-electron covalent bond character of the central O-H-O fragment on the Zundel cation in crystals of Zundel nitranilate tetrahydrate // Crystengcomm, 19 (2017), 28; 3898-3901 doi:10.1039/C7CE00501F (međunarodna recenzija, članak, znanstveni)
Molčanov, K., Jelsch, C., Wenger, E., Stare, J., Madsen, A. & Kojić-Prodić, B. (2017) Experimental evidence of 3-centre, 2-electron covalent bond character of the central O-H-O fragment on the Zundel cation in crystals of Zundel nitranilate tetrahydrate. Crystengcomm, 19 (28), 3898-3901 doi:10.1039/C7CE00501F.
@article{article, author = {Mol\v{c}anov, Kre\v{s}imir and Jelsch, Christian and Wenger, Emmanuel and Stare, Jernej and Madsen, Anders and Koji\'{c}-Prodi\'{c}, Biserka}, year = {2017}, pages = {3898-3901}, DOI = {10.1039/C7CE00501F}, keywords = {Zundel ion, charge density, bond order, proton transfer}, journal = {Crystengcomm}, doi = {10.1039/C7CE00501F}, volume = {19}, number = {28}, issn = {1466-8033}, title = {Experimental evidence of 3-centre, 2-electron covalent bond character of the central O-H-O fragment on the Zundel cation in crystals of Zundel nitranilate tetrahydrate}, keyword = {Zundel ion, charge density, bond order, proton transfer} }
@article{article, author = {Mol\v{c}anov, Kre\v{s}imir and Jelsch, Christian and Wenger, Emmanuel and Stare, Jernej and Madsen, Anders and Koji\'{c}-Prodi\'{c}, Biserka}, year = {2017}, pages = {3898-3901}, DOI = {10.1039/C7CE00501F}, keywords = {Zundel ion, charge density, bond order, proton transfer}, journal = {Crystengcomm}, doi = {10.1039/C7CE00501F}, volume = {19}, number = {28}, issn = {1466-8033}, title = {Experimental evidence of 3-centre, 2-electron covalent bond character of the central O-H-O fragment on the Zundel cation in crystals of Zundel nitranilate tetrahydrate}, keyword = {Zundel ion, charge density, bond order, proton transfer} }

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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