A theoretical study on tautomerism and tautomers of N-confused porphyrins

KARABIYIK H., Gokce A., Aygun M.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.673, ss.191-197, 2004 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 673
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1016/j.theochem.2003.12.012
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.191-197
  • Anahtar Kelimeler: N-confused porphyrin, tautomerism, transition state, synchronous migration, AM1, METAL-COMPLEXES, COORDINATION, STABILITY
  • Dokuz Eylül Üniversitesi Adresli: Evet

Özet

N-confused porphyrins (NCP) display tautomerism and have three primer and six seconder tautomers. In the present paper, their chemical properties and potential barriers of synchronously proton migration occurred among tautomers of NCP were theoretically examined. All computations containing geometry optimizations and transition state search were achieved by using AM I semi-empirical molecular orbital method at restricted Hartree-Fock level. To accomplish more satisfactory scanning on potential energy surface obtained for reaction maps synchronously devised, Quadratic Synchronous Transit algorithm was used instead of Linear Synchronous Transit algorithm. H-1 NMR peaks were theoretically estimated with confidence range. Results from 1H NMR spectra prediction were used to enlighten magnetic features of primer tautomers and how inner proton migration mechanism progresses. (C) 2004 Elsevier B.V. All rights reserved.