Dimerization of 1,8-Diaminonaphthalene. DFT Theoretical, Ifra-red, raman and Inelastic Neutron Scattering Studies

• Autorzy: Majerz I. , Pawlukojć A. , Sobczyk L. , Grech E. , Nowicka-Scheibe J.
• Języki publikacji: EN

Abstrakty

EN

Infra-red (IR), Raman (R) and inelastic neutron scattering (INS) studies were performed on solid 1,8-diaminonaphthalene. Calculations by using HF and DFT methods showed that very good reproduction of the dimeric structure found in the solid state yields the DFT method on the B3LYP/6-31G** level. The characteristic motif of dimers is an eight-membered ring with two intramolecular (highly bent) and two intermolecular N-H___Nhydrogen bridges. The four outer N-H groups remain non-bonded. This leads to a complicated pattern of vibrational spectra. No agreement between calculated and experimental (IR, R) spectra in the range of (NH2) vibrations was found.Arelatively good coincidence of experimental and theoretically predicted spectra is observed in the middle and low frequency regions, especially when analysing the INS spectra for dimeric species. The dimerization leads to a marked change in modes connected with torsional vibrations of NH2 groups.

Słowa kluczowe

EN

1,8-diaminonaphthalene; infrared; Raman; inelastic neutron scattering spectra; DFT calculations

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2002
• Tom: Vol. 76 / nr 2-3
• Strony: 409--417
• Opis fizyczny: Bibliogr. 23 poz., rys.

Twórcy

autor

Majerz I.

• Faculty of Chemistry, University of Wrocław, Joliot-Curie 14, 50-383 Wrocław, Poland

autor

Pawlukojć A.

• Joint Institute for Nuclear Research, 141980 Dubna, Russia, Institute of Nuclear Chemistry and Technology, ul. Dorodna 16, 03-195 Warsaw, Poland

autor

Sobczyk L.

• Faculty of Chemistry, University of Wrocław, Joliot-Curie 14, 50-383 Wrocław, Poland

autor

Grech E.

• Institute of Fundamental Chemistry, Technical University, 71-065 Szczecin, Poland

autor

Nowicka-Scheibe J.

• Institute of Fundamental Chemistry, Technical University, 71-065 Szczecin, Poland

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