Ab initio calculations and vibrational spectroscopy on the phenylenediamine isomers

Maurizio Leone, Filippo Brugè, Sandro L. Fornili, Rosina Noto, Gianfranco La Manna

Risultato della ricerca: Articlepeer review

13 Citazioni (Scopus)

Abstract

Molecular orbital calculations at HF and MP2 levels have been performed using the 6-3IG** basis set for full geometry optimization of the phenylenediamine isomers. Our results show that only a transoid conformer is found for o-phenylenediamine, whereas cis and trans conformers exist for m- and p-phenylenediamine. Vibrational normal modes have been also analyzed for the gas phase and in chloroform solution, and compared with experimental data we have obtained using FTIR spectroscopy. © 1998 Elsevier Science B.V.
Lingua originaleEnglish
pagine (da-a)35-48
Numero di pagine14
RivistaJOURNAL OF MOLECULAR STRUCTURE. THEOCHEM
Volume422
Stato di pubblicazionePublished - 1998

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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