Quantum-chemical study of supramolecular complexes (DPyEt) n(AgNO3)m

T. S. Zyubina, V. F. Razumov, S. B. Brichkin, V. M. Anisimov

Research output: Contribution to journalArticlepeer-review

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*).

Original languageEnglish (US)
Pages (from-to)2145-2156
Number of pages12
JournalRussian Chemical Bulletin
Volume51
Issue number12
DOIs
StatePublished - 2002
Externally publishedYes

Keywords

  • Ab initio quantum-chemical calculations
  • Dipyridylethylene
  • Electronic structure
  • Semiempirical quantum-chemical calculations
  • Supramolecular complexes

ASJC Scopus subject areas

  • Chemistry(all)

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