Journal of Siberian Federal University. Chemistry: The Study of Rhodium (I) Dicarbonyl Coordination in Faujasite Cavities by DFT-method

Journal of Siberian Federal University. Chemistry / The Study of Rhodium (I) Dicarbonyl Coordination in Faujasite Cavities by DFT-method

Issue: Journal of Siberian Federal University. Chemistry. 2008 1 (2)
Authors: Laletina, Svetlana S.; Shor, Alexey M.; Shor, Elena A.; Nasluzov, Vladimir A.; Rubaylo, Anatoliy I.
Contact information: Svetlana S. Laletina, Alexey M. Shor, Elena A. Shor: Institute of Chemistry and Chemical Technology SB RAS, 42 K.Marx st., Krasnoyarsk, 660049 Russia; Vladimir A. Nasluzov, Anatoliy I. Rubaylo: Institute of Chemistry and Chemical Technology SB RAS, 42 K.Marx st., Krasnoyarsk, 660049 Russia, Siberian Federal University, 79 Svobodny, Krasnoyarsk, 660041 Russia
Keywords: Density functional theory; rhodium (I) dicarbonyl; coordination, faujasite; embedding cluster models
Abstract: The study of rhodium (I) dicarbonyl coordination in faujasite cavities by hybrid method of quantum (Density functional theory) and molecular mechanics has been carried out. The importance of taking into account environmental effects to determine correctly preferable Rh(CO)2+ cation coordination centers has been demonstrated. The vibrational frequencies of CO groups have been calculated and theirs connection with rhodium dicarbonyl (I) electron state has been shown.
Pages: 190-199
Paper at repository of SibFU: https://elib.sfu-kras.ru/handle/2311/759