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Modelle molekularer Kraftfelder und ihre Anwendung in der Schwingungsspektroskopie

Autor: Heinz Böhlig, Gerhard Geiseler, E. Geidel

Publikováno v: Zeitschrift für Chemie. 26:389-396

The concepts hitherto existing on the nature of intramolecular force fields and their physical background are presented. A short characterization of the individual force fields is followed by the description of possibilities for their application in

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::be78c28ebec3f79489d8029c98bf46bb
https://doi.org/10.1002/zfch.19860261103

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Akademický článek

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The absolute structures of separated PCB-methylsulfone enantiomers determined by vibrational circular dichroism and quantum chemical calculations

Autor: Heinrich Hühnerfuss, Åke Bergman, Christina Larsson, Nils Peters, E. Geidel, Jens Döbler

Publikováno v: Journal of Molecular Structure: THEOCHEM. 586:159-166

Four chiral transformation products of polychlorinated biphenyls (PCBs), the most prevalent methylsulfonyl-PCBs (MeSO 2 -PCBs) 3-MeSO 2 -2,2′,4′,5,5′,6-hexachlorobiphenyl (3-149), 3-MeSO 2 -2,2′,3′,4′,5,5′,6-heptachlorobiphenyl (3-174),

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::10cd8f61282d57a99909155702a74f20
https://doi.org/10.1016/s0166-1280(02)00084-2

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Vibrational spectroscopic study of pyrrole and its deuterated derivatives: comparison of the quality of the applicability of the DFT/Becke3P86 and the DFT/Becke3LYP functionals

Autor: Ferenc Billes, E. Geidel

Publikováno v: Journal of Molecular Structure: THEOCHEM. 507:75-87

The aim of our work is a reassignment of the vibrational spectra of pyrrole based on high-level quantum-chemical calculations. This is a continuation of our earlier works on one side of pyrrolydine and N-methylpyrrolidine and on the other side of fiv

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::91a2b2e83ce189dc9c11a8775fe8379a
https://doi.org/10.1016/s0166-1280(99)00352-8

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TG-FTIR and isotopic studies on coke formation during the MTG process

Autor: F. Bauer, Ch. Peuker, E. Geidel, W. Geyer

Publikováno v: Microporous and Mesoporous Materials. 29:109-115

The removal of carbonaceous deposits formed during the conversion of methanol to hydrocarbons on zeolite H-ZSM-5 was investigated in a thermobalance system coupled with an IR spectrometer. Using different carrier gases, the effect of thermal treatmen

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b1146aa1a6534ada4ec76aea9713f387
https://doi.org/10.1016/s1387-1811(98)00324-2

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Adsorption of pyrrole derivatives in alkali metal cation-exchanged faujasites: comparative studies by surface vibrational techniques, X-ray diffraction and temperature-programmed desorption augmented with theoretical studies Part I. Pyrrole as probe molecule

Autor: Hartmut Fuess, Jens Döbler, Christine E. A. Kirschhock, Horst Förster, Eike Poschnar, Olaf Klepel, E. Geidel, B. Hunger

Publikováno v: Physical Chemistry Chemical Physics. 1:593-603

The nature and strength of interaction of pyrrole adsorbed in alkali metal cation-exchanged faujasites have been investigated by the combined use of different surface vibrational techniques, X-ray diffraction and temperature-programmed desorption acc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::08c1af26803238408ccce1af93d52e81
https://doi.org/10.1039/a807296e

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Vibrational spectra and harmonic force fields of pyrrolidine derivatives: comparison between HF, MP2 and DFT force fields

Autor: Ferenc Billes, E. Geidel

Publikováno v: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 53:2537-2551

Infrared and Raman spectra are reported for the isotopic species of pyrrolidine-d0 (PY) and -d1 and for N-methylpyrrolidine-d0 (NMP), -d2, -d3 and -d8. A complete assignment of the experimentally observed bands to normal modes is presented and discus

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f953f6de1174e56bb6504a26a083a697
https://doi.org/10.1016/s1386-1425(97)00185-6

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Application of density functional hybrid methods to cluster models of zeolites

Autor: J. Kindler, Horst Förster, E. Geidel

Publikováno v: Solid State Ionics. :825-832

In this contribution, we investigate the structures and acidities of representative zeolite lattice cutouts, which are known to be key structures in the description of zeolites. Density functional hybrid methods (DFH) were applied based on Becke's th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::82d42abaac9c764091bae488a35fa97d
https://doi.org/10.1016/s0167-2738(97)00327-5

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Adsorption of water on zeolites of different types

Autor: Matthias Heuchel, E. Geidel, Silke Matysik, Helge Toufar, B. Hunger

Publikováno v: ResearcherID

We have investigated the interaction of water with Na+-ion exchanged zeolites of different structures (LTA, FAU, ERI, MOR and MFI) by means of temperature-programmed desorption (TPD). The non-isothermal desorption of water shows, depending on the zeo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::68cc8e441b8dac3c775ebacfc49d5bc5
https://doi.org/10.1007/bf01987483

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