"A simple correlation between average T-O-T angles and 27Al MAS NMR chemical shifts does not hold in high-silica zeolites"@en . "Jednoduch\u00E1 korelace mezi pr\u016Fm\u011Brn\u00FDmi T-O-T \u00FAhly a Al MAS NMR chemick\u00FDm posunem neplat\u00ED ve vysokosilik\u00E1tov\u00FDch zeolitech"@cs . . . "Nachtigall, Petr" . "1387-1811" . "RIV/61388963:_____/05:00024824" . . "Jednoduch\u00E1 korelace mezi pr\u016Fm\u011Brn\u00FDmi T-O-T \u00FAhly a Al MAS NMR chemick\u00FDm posunem neplat\u00ED ve vysokosilik\u00E1tov\u00FDch zeolitech"@cs . "The dependence of the 27Al NMR shielding on the framework aluminum position and on the charge-compensating cation coordination and hydration was investigated for MCM-58 zeolite. NMR shielding constants were calculated with the large cluster models (about 20 framework tetrahedra) at the geometries optimized at the periodic DFT level, employing the PW91 exchange-correlation functional." . . "Byla studov\u00E1na z\u00E1vislost 27 Al NMR chmick\u00FDch posun\u016F na pozici m\u0159\u00ED\u017Ekov\u00E9ho hlin\u00EDku, kompenzuj\u00EDc\u00EDho kationtu a na stupni hydratace v zeolitu MCM-58. NMR parametry byly po\u010D\u00EDt\u00E1ny pomoc\u00ED velk\u00FDch klastrov\u00FDch model\u016F (okolo 20 TO4 jednotek) v geometri\u00EDch optimalizovan\u00FDch pomoc\u00ED periodick\u00E9 DFT u\u017E\u00EDvaj\u00EDc\u00ED PW91 funkcion\u00E1lu."@cs . . . . "85" . "Ku\u010Dera, Jan" . "27AI NMR; DFT; zeolite structure"@en . . "The dependence of the 27Al NMR shielding on the framework aluminum position and on the charge-compensating cation coordination and hydration was investigated for MCM-58 zeolite. NMR shielding constants were calculated with the large cluster models (about 20 framework tetrahedra) at the geometries optimized at the periodic DFT level, employing the PW91 exchange-correlation functional."@en . . "2"^^ . "279;283" . . "NL - Nizozemsko" . "2"^^ . . . "Microporous and Mesoporous Materials" . "RIV/61388963:_____/05:00024824!RIV06-MSM-61388963" . "511086" . . "5"^^ . . "-" . "A simple correlation between average T-O-T angles and 27Al MAS NMR chemical shifts does not hold in high-silica zeolites"@en . . . "A simple correlation between average T-O-T angles and 27Al MAS NMR chemical shifts does not hold in high-silica zeolites" . . . "[D49745DCDC3F]" . "A simple correlation between average T-O-T angles and 27Al MAS NMR chemical shifts does not hold in high-silica zeolites" . "P(KJB4040402), P(LC512), Z(AV0Z4055905)" . .