Low temperature crystal structure, experimental atomic charges and electrostatic potential of ammonium decavanadate hexahydrate (NH4)V10O28 center dot 6H(2)O
2007
Preuzimanje 🢃
Autori
Bogdanović, Goran A.Bonjakovic-Pavlović, Nada
Spasojević-de Bire, Anne
Ghermani, Nour Eddine
Mioč, Ubavka B.
Članak u časopisu
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
The X-ray structure of ammonium decavanadate hexahydrate was redetermined at a low temperature (100 K) in order to locate the hydrogen sites and to study the hydrogen bonds. The hydrogen atoms were assigned to the appropriate atomic group, NH4+ cations, and water molecules, missing to the best of our knowledge in the literature. A kappa refinement was performed to estimate the experimental atomic charges. These charges were used to generale the electrostatic potential on the molecular surfaces of decavanadate polyanions isolated from the influence of the crystal lattice. Comparisons with previous theoretical (ab initio) calculations were made and are also discussed.
Ključne reči:
polyoxometalate / decavanadate / X-ray structure / atomic charges / electrostatic potentialIzvor:
Journal of the Serbian Chemical Society, 2007, 72, 6, 545-554
DOI: 10.2298/JSC0706545B
ISSN: 0352-5139
WoS: 000248093800003
Scopus: 2-s2.0-34447134855
Kolekcije
Institucija/grupa
VinčaTY - JOUR AU - Bogdanović, Goran A. AU - Bonjakovic-Pavlović, Nada AU - Spasojević-de Bire, Anne AU - Ghermani, Nour Eddine AU - Mioč, Ubavka B. PY - 2007 UR - https://vinar.vin.bg.ac.rs/handle/123456789/3220 AB - The X-ray structure of ammonium decavanadate hexahydrate was redetermined at a low temperature (100 K) in order to locate the hydrogen sites and to study the hydrogen bonds. The hydrogen atoms were assigned to the appropriate atomic group, NH4+ cations, and water molecules, missing to the best of our knowledge in the literature. A kappa refinement was performed to estimate the experimental atomic charges. These charges were used to generale the electrostatic potential on the molecular surfaces of decavanadate polyanions isolated from the influence of the crystal lattice. Comparisons with previous theoretical (ab initio) calculations were made and are also discussed. T2 - Journal of the Serbian Chemical Society T1 - Low temperature crystal structure, experimental atomic charges and electrostatic potential of ammonium decavanadate hexahydrate (NH4)V10O28 center dot 6H(2)O VL - 72 IS - 6 SP - 545 EP - 554 DO - 10.2298/JSC0706545B ER -
@article{ author = "Bogdanović, Goran A. and Bonjakovic-Pavlović, Nada and Spasojević-de Bire, Anne and Ghermani, Nour Eddine and Mioč, Ubavka B.", year = "2007", abstract = "The X-ray structure of ammonium decavanadate hexahydrate was redetermined at a low temperature (100 K) in order to locate the hydrogen sites and to study the hydrogen bonds. The hydrogen atoms were assigned to the appropriate atomic group, NH4+ cations, and water molecules, missing to the best of our knowledge in the literature. A kappa refinement was performed to estimate the experimental atomic charges. These charges were used to generale the electrostatic potential on the molecular surfaces of decavanadate polyanions isolated from the influence of the crystal lattice. Comparisons with previous theoretical (ab initio) calculations were made and are also discussed.", journal = "Journal of the Serbian Chemical Society", title = "Low temperature crystal structure, experimental atomic charges and electrostatic potential of ammonium decavanadate hexahydrate (NH4)V10O28 center dot 6H(2)O", volume = "72", number = "6", pages = "545-554", doi = "10.2298/JSC0706545B" }
Bogdanović, G. A., Bonjakovic-Pavlović, N., Spasojević-de Bire, A., Ghermani, N. E.,& Mioč, U. B.. (2007). Low temperature crystal structure, experimental atomic charges and electrostatic potential of ammonium decavanadate hexahydrate (NH4)V10O28 center dot 6H(2)O. in Journal of the Serbian Chemical Society, 72(6), 545-554. https://doi.org/10.2298/JSC0706545B
Bogdanović GA, Bonjakovic-Pavlović N, Spasojević-de Bire A, Ghermani NE, Mioč UB. Low temperature crystal structure, experimental atomic charges and electrostatic potential of ammonium decavanadate hexahydrate (NH4)V10O28 center dot 6H(2)O. in Journal of the Serbian Chemical Society. 2007;72(6):545-554. doi:10.2298/JSC0706545B .
Bogdanović, Goran A., Bonjakovic-Pavlović, Nada, Spasojević-de Bire, Anne, Ghermani, Nour Eddine, Mioč, Ubavka B., "Low temperature crystal structure, experimental atomic charges and electrostatic potential of ammonium decavanadate hexahydrate (NH4)V10O28 center dot 6H(2)O" in Journal of the Serbian Chemical Society, 72, no. 6 (2007):545-554, https://doi.org/10.2298/JSC0706545B . .