Molecular orbital calculation of Mössbauer parameters for tin compounds in low temperature matrices |
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| Authors: | Y Yamada K Onaka C Obayashi H Sato T Tominaga |
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| Institution: | (1) Department of Chemistry, School of Science, The University of Tokyo, 7-3-1 Hongo, 113 Bunkyo-ku, Tokyo, Japan;(2) Department of Chemistry, Faculty of Science, Science University of Tokyo, 1-3 Kagurazaka, Shinjyuku-ku, 162 Tokyo, Japan |
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| Abstract: | Mössbauer parameters of tin compounds, Sn(CH3)nCl4–n (n=0, 1, 2, 3, 4), isolated in low temperature matrices are correlated with electronic properties at the tin nuclei obtained by molecular orbital calculations. The Mössbauer isomer shift and quadrupole splitting show good correlation with electron density and electric field gradient estimated by molecular orbital calculations, respectively. Structures of novel species (Sn(CH3)2CH2 and Sn(CH3)2CH2]2) produced via photodissociation of Sn(CH3)4 in low temperature matrices were estimated by means of molecular orbital calculations as compared with Mössbauer parameters. |
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