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Quantum-chemical study of supramolecular complexes (DPyEt)n(AgNO3)m |
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| Authors: | Zyubina T. S. Razumov V. F. Brichkin S. B. Anisimov V. M. |
| Affiliation: | (1) Russian Academy of Sciences, Institute of Problems of Chemical Physics, 142432 Chernogolovka, Moscow Region, Russian Federation |
| Abstract: | The electronic structures and energies of formation of supramolecular complexes of dipyridylethylene with AgNO3 were calculated by the semiempirical AM1/d method, at the Hartree—Fock level, and by the density functional theory (B3LYP/6-31G*). |
| Keywords: | dipyridylethylene supramolecular complexes semiempirical quantum-chemical calculations ab initio quantum-chemical calculations electronic structure |
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