Chemical bond inside endohedral complexes H@C59B and H@C59P |
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| Authors: | A. L. Buchachenko N. N. Breslavskaya |
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| Affiliation: | (1) Institute of Problems of Chemical Physics, Russian Academy of Sciences, 1 prosp. Akad. Semenova, 142432 Chernogolovka, Moscow Region, Russian Federation;(2) N. S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 31 Leninsky prosp., 119991 Moscow, Russian Federation |
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| Abstract: | The geometries, electronic structures, and spin densities on the atoms of paramagnetic heterofullerenes C59X (X = B, P) and their endohedral derivatives H@C59X were obtained from B3LYP/6-31G* density functional calculations. The encapsulated hydrogen atom can form a C-H bond inside the fullerene sphere. The energies of the C-H(endo) bonds are 40–50 kcal mol−1 lower than those of the corresponding exo-bonds. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 7, pp. 1239–1243, July, 2007. |
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| Keywords: | heterofullerenes quantum chemical calculations density functional theory spin density hyperfine coupling constant binding energy |
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