The influence of benzene rings on aromatic pathways in the porphyrins

Rashid R. Valiev, Victor N. Cherepanov

Результат исследований: Материалы для журналаСтатья

18 Цитирования (Scopus)

Аннотация

Magnetically induced current density for tetraazaporphyrins (H 2ATP), phthalocyanine (H2Pc), and tetrabenzoporphyrin (H2TBP) molecules has been computed. The calculated current strengths for H2ATP and H2TBP were found to be close to these of free base porphyrin (27 nA/T). The current strengths appeared to have greater value than the same ones for H2Pc (21.7 nA/T). The joining of benzene rings to free base porphyrin and to H2ATP causes to appear the additional weak ring current densities. The H2Pc have a degree of aromaticity less than porphyrins according to magnetic criterion. © 2013 Wiley Periodicals, Inc. The influence of an external magnetic field on electrons of aromatic and anti-aromatic molecules is the reason for the appearance of diamagnetic and paramagnetic ring currents. The contribution of diamagnetic ring currents dominates in aromatic molecules, while that of paramagnetic ring currents dominates in anti-aromatic molecules. The paths of the currents within porphyrinoids macrocycles in their subrings are explored by using quantum chemical calculations.

Язык оригиналаАнглийский
Страницы (с-по)2563-2567
Число страниц5
ЖурналInternational Journal of Quantum Chemistry
Том113
Номер выпуска23
DOI
СостояниеОпубликовано - 6 авг 2013

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Fingerprint Подробные сведения о темах исследования «The influence of benzene rings on aromatic pathways in the porphyrins». Вместе они формируют уникальный семантический отпечаток (fingerprint).

  • Цитировать