caa a22 4500 463251725 CHVBK 20180405153342.0 cr unu---uuuuu 170326e20070701xx s 000 0 eng 10.1007/s10562-007-9096-7 doi (NATIONALLICENCE)springer-10.1007/s10562-007-9096-7 Intensities of IR stretching bands as a criterion of the strength of Lewis acid sites in ZSM-5 zeolites with bivalent cations [Elektronische Daten] [M. Mikhailov, V. Kazansky, L. Kustov] The DFT calculations were applied to investigate the impact of the nature of bivalent cations M (M = Mg2+, Ca2+, Sr2+, Zn2+, Mn2+, Co2+, Ni2+) in cation-exchanged ZSM-5 zeolites on the Lewis acid site (LAS) strength. Intensities and shifts of IR stretching bands of adsorbed methane were calculated. Adsorption leads to a decrease in their frequencies and a marked increase in the intensities of the symmetric stretching band of methane. At the same time the intensities of the asymmetric stretching bands decrease. To characterize the strength of LAS, Fukui functions were computed. A good linear correlation between the intensity of methane vibrations and the LAS strengths (Fukui function f +) was found. Springer Science+Business Media, LLC, 2007 ZSM-5 zeolite nationallicence exchange cations nationallicence methane adsorption nationallicence Lewis acidity nationallicence Fukui function nationallicence Mikhailov M. N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky prospect 47, 119991, Moscow, Russian Federation aut Kazansky V. N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky prospect 47, 119991, Moscow, Russian Federation aut Kustov L. N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky prospect 47, 119991, Moscow, Russian Federation aut Catalysis Letters Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 116/1-2(2007-07-01), 81-86 1011-372X 116:1-2<81 2007 116 10562 https://doi.org/10.1007/s10562-007-9096-7 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10562-007-9096-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Mikhailov M. N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky prospect 47, 119991, Moscow, Russian Federation aut NATIONALLICENCE 700 1- Kazansky V. N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky prospect 47, 119991, Moscow, Russian Federation aut NATIONALLICENCE 700 1- Kustov L. N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky prospect 47, 119991, Moscow, Russian Federation aut NATIONALLICENCE 773 0- Catalysis Letters Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 116/1-2(2007-07-01), 81-86 1011-372X 116:1-2<81 2007 116 10562 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer