Crossref Cited-by Linking logo

Collect. Czech. Chem. Commun. 1988, 53, 2191-2202
https://doi.org/10.1135/cccc19882191

Vibrational properties of surface hydroxyls: Nonempirical model calculations including anharmonicities

Hartmut Mixa, Joachim Sauerb, Klaus-Peter Schröderb and Angela Merkelb

a Sektion Physik der Karl-Marx-Universität Leipzig, Leipzig, 7010, DDR
b Zentralinstitut für physikalische Chemie der Akademie der Wissenschaften der DDR, Berlin-Adlershof, 1199, DDR

Crossref Cited-by Linking

  • Donaldson Paul M.: The 2D-IR spectrum of hydrogen-bonded silanol groups in pyrogenic silica. The Journal of Chemical Physics 2024, 160. <https://doi.org/10.1063/5.0193551>
  • Schöttner Ludger, Ovcharenko Roman, Nefedov Alexei, Voloshina Elena, Wang Yuemin, Sauer Joachim, Wöll Christof: Interaction of Water Molecules with the α-Fe2O3(0001) Surface: A Combined Experimental and Computational Study. J. Phys. Chem. C 2019, 123, 8324. <https://doi.org/10.1021/acs.jpcc.8b08819>
  • Pouvreau Maxime, Greathouse Jeffery A., Cygan Randall T., Kalinichev Andrey G.: Structure of Hydrated Kaolinite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms. J. Phys. Chem. C 2019, 123, 11628. <https://doi.org/10.1021/acs.jpcc.9b00514>
  • Sierraalta Anibal, Añez Rafael, Coll David S., Alejos Paola: New theoretical insight on the acid sites distribution, their local structures and acid strength of the SAPO‐11 molecular sieve. Int J of Quantum Chemistry 2018, 118. <https://doi.org/10.1002/qua.25541>
  • Soukiassian Patrick, Wimmer Erich, Celasco Edvige, Giallombardo Claudia, Bonanni Simon, Vattuone Luca, Savio Letizia, Tejeda Antonio, Silly Mathieu, D’angelo Marie, Sirotti Fausto, Rocca Mario: Hydrogen-induced nanotunnel opening within semiconductor subsurface. Nat Commun 2013, 4. <https://doi.org/10.1038/ncomms3800>
  • Ghosh Dulal C., Chakraborty Tanmoy, Li Yan, Guo Wenping, Yuan Shuping, Fan Weibin, Wang Jianguo, Jiao Haijun, Anick David J., Leung Kevin: Computation of the dipole moments of some heteronuclear diatomic molecules in terms of the revised electronegativity scale of Gordy. Journal of Molecular Structure: THEOCHEM 2009, 916, 47. <https://doi.org/10.1016/j.theochem.2009.09.010>
  • Nachtigall P., Bludský O., Grajciar L., Nachtigallová D., Delgado M. R., Areán C. O.: Computational and FTIR spectroscopic studies on carbon monoxide and dinitrogen adsorption on a high-silica H-FER zeolite. Phys. Chem. Chem. Phys. 2009, 11, 791. <https://doi.org/10.1039/B812873A>
  • Sillar Kaido, Burk Peeter: Computational study of vibrational frequencies of bridging hydroxyl groups in zeolite ZSM-5. Chemical Physics Letters 2004, 393, 285. <https://doi.org/10.1016/j.cplett.2004.06.039>
  • Sillar Kaido, Burk Peeter: Hybrid Quantum Chemical and Density Functional Theory (ONIOM) Study of the Acid Sites in Zeolite ZSM-5. J. Phys. Chem. B 2004, 108, 9893. <https://doi.org/10.1021/jp037770s>
  • Zhou Ge, Wang Jing, He Wen-Di, Wong Ning-Bew, Tian Anmin, Li Wai-Kee, Sillar Kaido, Burk Peeter, Vijaya R, Dinadayalane T.C, Narahari Sastry G: Theoretical investigation of four conformations of HNIW by B3LYP method. Journal of Molecular Structure: THEOCHEM 2002, 589-590, 273. <https://doi.org/10.1016/S0166-1280(02)00283-X>
  • Sauer Joachim, Eichler Uwe, Meier Ulrich, Schäfer Ansgar, von Arnim Malte, Ahlrichs Reinhart: Absolute acidities and site specific properties of zeolite catalysts modelled by advanced computational chemistry technology. Chemical Physics Letters 1999, 308, 147. <https://doi.org/10.1016/S0009-2614(99)00565-5>
  • Hill Jörg-Rüdiger, Freeman Clive M., Delley Bernard: Bridging Hydroxyl Groups in Faujasite:  Periodic vs Cluster Density Functional Calculations. J. Phys. Chem. A 1999, 103, 3772. <https://doi.org/10.1021/jp990031k>
  • Civalleri B., Garrone E., Ugliengo P.: Vibrational modes of isolated hydroxyls of silica computed ab initio in a cluster approach. Chemical Physics Letters 1998, 294, 103. <https://doi.org/10.1016/S0009-2614(98)00842-2>
  • Senchenya I.N, Civalleri B, Ugliengo P, Garrone E: H3SiOH and F3SiOH as models for isolated hydroxyl groups of amorphous silica: an ab initio study of the adducts with dihydrogen and carbon monoxide. Surf Sei 1998, 412-413, 141. <https://doi.org/10.1016/S0039-6028(98)00379-3>
  • Senchenya I.N., Garrone E., Ugliengo P.: An ab initio study of terminal ���SiOH and bridging ���Si(OH)Al��� groups in zeolites and their interaction with carbon monoxide. Journal of Molecular Structure: THEOCHEM 1996, 368, 93. <https://doi.org/10.1016/S0166-1280(96)90543-6>
  • Shah Rajiv, Gale Julian D., Payne Michael C.: Methanol Adsorption in ZeolitesA First-Principles Study. J. Phys. Chem. 1996, 100, 11688. <https://doi.org/10.1021/jp960365z>
  • Bleiber Andreas, Sauer Joachim: The vibrational frequency of the donor OH group in the H-bonded dimers of water, methanol and silanol. Ab initio calculations including anharmonicities. Chemical Physics Letters 1995, 238, 243. <https://doi.org/10.1016/0009-2614(95)00393-I>
  • Oldfield Eric, Haase J��rgen, Schmitt Kirk D, Schramm Suzanne E, Schoeman B.J, Sterte J, Otterstedt J.-E, Jacobs W.P.J.H, van Wolput J.H.M.C, van Santen R.A, Jobic H: Characterization of zeolites and amorphous silica���aluminas by means of aluminum-27 nuclear magnetic resonance spectroscopy: A multifield, multiparameter investigation. Zeolites 1994, 14, 101. <https://doi.org/10.1016/0144-2449(94)90005-1>
  • Bates Simon, Dwyer John, Kov��r�� Tom��s��, Lischka Hans, Benassi Rois, Taddei Ferdinando: Ab initio study of a Br��nsted acid site model and complex with CO, with and without symmetry constraints. Journal of Molecular Structure: THEOCHEM 1994, 303, 65. <https://doi.org/10.1016/0166-1280(94)80174-6>
  • Jacobs W.P.J.H., van Wolput J.H.M.C., van Santen R.A.: Infrared spectroscopic study of the bending modes of the Brønsted acidic sites in deuterated zeolites. Chemical Physics Letters 1993, 210, 32. <https://doi.org/10.1016/0009-2614(93)89095-Y>
  • Ugliengo P., Bleiber A., Garrone E., Sauer J., Ferrari A.M.: Relative propensity of methanol and silanol towards hydrogen bond formation. chem phys letts 1992, 191, 537. <https://doi.org/10.1016/0009-2614(92)85586-Y>
  • Schröder Klaus-Peter, Sauer Joachim, Leslie Maurice, Richard C., Catlow A., Thomas John M.: Bridging hydrodyl groups in zeolitic catalysts: a computer simulation of their structure, vibrational properties and acidity in protonated faujasites (HY zeolites). Chemical Physics Letters 1992, 188, 320. <https://doi.org/10.1016/0009-2614(92)90030-Q>
  • Schröder Klaus-Peter, Sauer Joachim, Leslie Maurice, A.Catlow C.Richard: Siting of AI and bridging hydroxyl groups in ZSM-5: A computer simulation study. Zeolites 1992, 12, 20. <https://doi.org/10.1016/0144-2449(92)90004-9>
  • Jacobs W.P.J.H., Jobic H., van Wolput J.H.M.C., van Santen R.A.: Fourier transform infrared and inelastic neutron scattering study of HY zeolites. Zeolites 1992, 12, 315. <https://doi.org/10.1016/S0144-2449(05)80301-X>
  • Ugliengo P., Saunders V.R., Garrone E.: Silanol as a model for the free hydroxyl of amorphous silica: Ab initio calculations of the interaction with ammonia. Surf Sei 1989, 224, 498. <https://doi.org/10.1016/0039-6028(89)90928-X>
  • Shustorovich Evgeny, Sauer J., Streszewski M., J��drzelek C.: Energetics of metal-surface reactions: back-of-the-envelope theoretical modeling. Journal of Molecular Catalysis 1989, 54, 301. <https://doi.org/10.1016/0304-5102(89)80149-X>
  • Pewestorf Wolfgang, Kouteck�� Jaroslav, Leherte L., Andre J.-M., Vercauteren D.P., Derouane E.G., Ugliengo P., Garrone E.: Ab initio calculations on three isomers of LiC2H2. Journal of Molecular Catalysis 1989, 54, 417. <https://doi.org/10.1016/0304-5102(89)80158-0>