. . "Wichterlov\u00E1, Blanka" . "Obsazeni T poloh hlinikem v ZSM-22 a Theta-1 zeolitech znovu zkoumane. QM/MM studie"@cs . "RIV/61388955:_____/08:00315490" . "Boekfa, Bundet" . "QM/MM study; ZSM-22 zeolites; theta-1 zeolites"@en . . "D\u011Bde\u010Dek, Ji\u0159\u00ED" . "Li, Chengbin" . . "The Al siting in the silicon rich ZSM-22 and Theta-1 zeolites of the TON structure was investigated analyzing already published Al-27 3Q MAS NMR experimental data using QM/MM calculations. The results of our computations show that Al atoms can be located in 6 framework T positions because the two eightfold sites ( T1 and T2) split into four fourfold T sites after an Al/Si substitution. The observed resonance at 55.5 ppm corresponds to the T4 site which is predominantly occupied by Al. This site is not located on the surface of the TON ten-membered ring channel and thus the protonic sites related with the majority of Al atoms in the TON structure exhibit a significantly limited reaction space. The Al-27 NMR signals centered at 57.6 and 58.7 ppm correspond to either the T2 and T3 sites, respectively, or only to T2. The T2 and T3 sites accommodate some 40% and up to 10%, respectively, of Al while the T1 site is unoccupied by Al."@en . "Li, Chengbin" . "Sklen\u00E1k, \u0160t\u011Bp\u00E1n" . "The Al siting in the silicon rich ZSM-22 and Theta-1 zeolites of the TON structure was investigated analyzing already published Al-27 3Q MAS NMR experimental data using QM/MM calculations. The results of our computations show that Al atoms can be located in 6 framework T positions because the two eightfold sites ( T1 and T2) split into four fourfold T sites after an Al/Si substitution. The observed resonance at 55.5 ppm corresponds to the T4 site which is predominantly occupied by Al. This site is not located on the surface of the TON ten-membered ring channel and thus the protonic sites related with the majority of Al atoms in the TON structure exhibit a significantly limited reaction space. The Al-27 NMR signals centered at 57.6 and 58.7 ppm correspond to either the T2 and T3 sites, respectively, or only to T2. The T2 and T3 sites accommodate some 40% and up to 10%, respectively, of Al while the T1 site is unoccupied by Al." . "Jansang, Bavornpon" . "12"^^ . "P(GA203/06/1449), Z(AV0Z40400503)" . "Jansang, Bavornpon" . . "CZ - \u010Cesk\u00E1 republika" . "Aluminum siting in the ZSM-22 and theta-1 zeolites revisited: A QM/MM study" . . . . "Sauer, J." . "[83D9265F1D4F]" . . . "Aluminum siting in the ZSM-22 and theta-1 zeolites revisited: A QM/MM study"@en . "Gao, Fei" . "355525" . "Boekfa, Bundet" . . "73" . . "6-7" . . "Obsazen\u00ED T poloh hlin\u00EDkem v ZSM-22 a Theta-1 zeolitech TON struktury bylo vy\u0161et\u0159ov\u00E1no analyzov\u00E1n\u00EDm ji\u017E publikovan\u00FDch 27Al 3Q MAS NMR experiment\u00E1ln\u00EDch dat u\u017E\u00EDvaje QM/MM v\u00FDpo\u010Dty. V\u00FDsledky na\u0161ich v\u00FDpo\u010Dt\u016F ukazuj\u00ED, \u017Ee Al atomy mohou b\u00FDt lokalizov\u00E1ny v 6 skelet\u00E1ln\u00EDch T pozic\u00EDch, proto\u017Ee osmin\u00E1sobn\u00E1 T m\u00EDsta (T1 and T2) se rozd\u011Bl\u00ED do dvou \u010Dty\u0159n\u00E1sobn\u00FDch m\u00EDst po Al/Si substituci. Pozorovan\u00E9 resonance na 55.5 ppm odpov\u00EDd\u00E1 T4 m\u00EDstu, kter\u00E9 je p\u0159ev\u00E1\u017En\u011B obsazen\u00E9 hlin\u00EDkem. Tato pozice nen\u00ED lokalizov\u00E1na na povrchu TON 10-\u010Dlenn\u00E9ho kan\u00E1lu, a proto protonick\u00E1 m\u00EDsta p\u0159\u00EDslu\u0161ej\u00EDc\u00ED v\u011Bt\u0161in\u011B Al atomu v TON struktu\u0159e projevuj\u00ED podstatn\u011B omezen\u00FD reak\u010Dn\u00ED prostor. 27Al NMR sign\u00E1ly st\u0159edovan\u00E9 na 57.6 and 58.7 ppm odpov\u00EDdaj\u00ED bu\u010F T2 a T3 m\u00EDst\u016Fm \u010Di pouze T2 m\u00EDstu. T2 a T3 m\u00EDsta akumuluj\u00ED okolo 40% a do 10% hlin\u00EDku, zat\u00EDmco T1 m\u00EDsta nejsou obsazena Al."@cs . . . "000260536700013" . "Obsazeni T poloh hlinikem v ZSM-22 a Theta-1 zeolitech znovu zkoumane. QM/MM studie"@cs . . . "Aluminum siting in the ZSM-22 and theta-1 zeolites revisited: A QM/MM study" . "RIV/61388955:_____/08:00315490!RIV09-AV0-61388955" . "7"^^ . "Collection of Czechoslovak Chemical Communications" . "Aluminum siting in the ZSM-22 and theta-1 zeolites revisited: A QM/MM study"@en . . "8"^^ . "Gao, Fei" . . "0010-0765" .