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Pregled bibliografske jedinice broj: 652298

Nitranilic acid hexahydrate, a novel benchmark system of the Zundel cation in an intrinsically asymmetric environment: spectroscopic features and hydrogen bond dynamics characterised by experimental and theoretical methods

Molčanov, Krešimir; Stare, Jernej; Vener, Mikhail; Kojić-Prodić, Biserka; Mali, Gregor; Grdadolnik, Jože; Mohaček-Grošev, Vlasta
Nitranilic acid hexahydrate, a novel benchmark system of the Zundel cation in an intrinsically asymmetric environment: spectroscopic features and hydrogen bond dynamics characterised by experimental and theoretical methods // Physical Chemistry Chemical Physics, 16 (2014), 998-1007 doi:10.1039/C3CP54026J (međunarodna recenzija, članak, znanstveni)

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Naslov
Nitranilic acid hexahydrate, a novel benchmark system of the Zundel cation in an intrinsically asymmetric environment: spectroscopic features and hydrogen bond dynamics characterised by experimental and theoretical methods

Autori
Molčanov, Krešimir ; Stare, Jernej ; Vener, Mikhail ; Kojić-Prodić, Biserka ; Mali, Gregor ; Grdadolnik, Jože ; Mohaček-Grošev, Vlasta

Izvornik
Physical Chemistry Chemical Physics (1463-9076) 16 (2014); 998-1007

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

Ključne riječi
Zundel cation; proton transfer; hydronuim ion; strong hydrogen bond; variable-temperature X-ray diffraction; IR spectroscopy; solid-state NMR; quantum chemistry; periodic DFT calculations; molecular dynamics simulation; quantization of nuclear motion

Sažetak
Nitranilic acid (2, 5-dihydroxy-3, 6-dinitro-2, 5- cyclohexadiene-1, 4-dione) as a strong dibasic acid in acidic aqueous media creates the Zundel cation, H5O2+. The structural unit in a crystal comprises (H5O2)2+ (2, 5-dihydroxy-3, 6-dinitro-1, 4-benzoquinonate)2- dihydrate where the Zundel cation reveals no symmetry, being an ideal case for studying proton dynamics and its stability. The Zundel cation and proton transfer dynamics are studied by variable-temperature X-ray diffraction, IR and solid-state NMR spectroscopy, and various quantum chemical methods, including periodic DFT calculations, ab initio molecular dynamics simulation, and quantization of nuclear motion along three fully coupled internal coordinates. The Zundel cation features a short H-bond with the O∙∙∙O distance of 2.433(2) Å with an asymmetric placement of hydrogen. The proton potential is of a single well type and, due to the non-symmetric surroundings, of asymmetric shape. The formation of the Zundel cation is facilitated by the electronegative NO2 groups. The employed spectroscopic techniques supported by calculations confirm a presence of a short H-bond with a complex proton dynamics.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija



POVEZANOST RADA

Projekti:
098-0982904-2898 - Fizika i primjena nanostruktura i volumne tvari (Ivanda, Mile, MZOS ) ( CroRIS)
098-1191344-2943 - Protein-ligand međudjelovanja na atomnoj razini (Luić, Marija, MZOS ) ( CroRIS)

Ustanove:
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Vlasta Mohaček Grošev (autor)

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; Stare, Jernej; Vener, Mikhail; Kojić-Prodić, Biserka; Mali, Gregor; Grdadolnik, Jože; Mohaček-Grošev, Vlasta
Nitranilic acid hexahydrate, a novel benchmark system of the Zundel cation in an intrinsically asymmetric environment: spectroscopic features and hydrogen bond dynamics characterised by experimental and theoretical methods // Physical Chemistry Chemical Physics, 16 (2014), 998-1007 doi:10.1039/C3CP54026J (međunarodna recenzija, članak, znanstveni)
Molčanov, K., Stare, J., Vener, M., Kojić-Prodić, B., Mali, G., Grdadolnik, J. & Mohaček-Grošev, V. (2014) Nitranilic acid hexahydrate, a novel benchmark system of the Zundel cation in an intrinsically asymmetric environment: spectroscopic features and hydrogen bond dynamics characterised by experimental and theoretical methods. Physical Chemistry Chemical Physics, 16, 998-1007 doi:10.1039/C3CP54026J.
@article{article, author = {Mol\v{c}anov, Kre\v{s}imir and Stare, Jernej and Vener, Mikhail and Koji\'{c}-Prodi\'{c}, Biserka and Mali, Gregor and Grdadolnik, Jo\v{z}e and Moha\v{c}ek-Gro\v{s}ev, Vlasta}, year = {2014}, pages = {998-1007}, DOI = {10.1039/C3CP54026J}, keywords = {Zundel cation, proton transfer, hydronuim ion, strong hydrogen bond, variable-temperature X-ray diffraction, IR spectroscopy, solid-state NMR, quantum chemistry, periodic DFT calculations, molecular dynamics simulation, quantization of nuclear motion}, journal = {Physical Chemistry Chemical Physics}, doi = {10.1039/C3CP54026J}, volume = {16}, issn = {1463-9076}, title = {Nitranilic acid hexahydrate, a novel benchmark system of the Zundel cation in an intrinsically asymmetric environment: spectroscopic features and hydrogen bond dynamics characterised by experimental and theoretical methods}, keyword = {Zundel cation, proton transfer, hydronuim ion, strong hydrogen bond, variable-temperature X-ray diffraction, IR spectroscopy, solid-state NMR, quantum chemistry, periodic DFT calculations, molecular dynamics simulation, quantization of nuclear motion} }
@article{article, author = {Mol\v{c}anov, Kre\v{s}imir and Stare, Jernej and Vener, Mikhail and Koji\'{c}-Prodi\'{c}, Biserka and Mali, Gregor and Grdadolnik, Jo\v{z}e and Moha\v{c}ek-Gro\v{s}ev, Vlasta}, year = {2014}, pages = {998-1007}, DOI = {10.1039/C3CP54026J}, keywords = {Zundel cation, proton transfer, hydronuim ion, strong hydrogen bond, variable-temperature X-ray diffraction, IR spectroscopy, solid-state NMR, quantum chemistry, periodic DFT calculations, molecular dynamics simulation, quantization of nuclear motion}, journal = {Physical Chemistry Chemical Physics}, doi = {10.1039/C3CP54026J}, volume = {16}, issn = {1463-9076}, title = {Nitranilic acid hexahydrate, a novel benchmark system of the Zundel cation in an intrinsically asymmetric environment: spectroscopic features and hydrogen bond dynamics characterised by experimental and theoretical methods}, keyword = {Zundel cation, proton transfer, hydronuim ion, strong hydrogen bond, variable-temperature X-ray diffraction, IR spectroscopy, solid-state NMR, quantum chemistry, periodic DFT calculations, molecular dynamics simulation, quantization of nuclear motion} }

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
  • MEDLINE

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