TY - GEN N1 - Optica Applicata, Vol. 35, 2005, nr 3, s. 323-328 N2 - Quantum chemical ab initio method was used to investigate interactions between NO2 and H2Pc. Four possible sites for NO2 adsorption were considered. Full geometry optimisation together with frequency calculation was performed for the isolated molecules and the NO2–H2Pc complexes with the use of 6-31g(d, p) and minimal basis sets, respectively. Two stable and two transition states were found. The H2Pc molecular structure was found to be largely affected under the influence of NO2. It was found that for a certain chemisorption site H2Pc molecule might disintegrate and its building blocks could react with NO2 forming other species. L1 - http://dbc.wroc.pl/Content/72611/optappl_3503p323.pdf M3 - artykuł L2 - http://dbc.wroc.pl/Content/72611 PY - 2005 KW - optyka KW - phthalocyanine KW - gas sensors KW - ab initio calculations C1 - Wszystkie prawa zastrzeżone (Copyright) A1 - Białek, Beata A2 - Gaj, Miron. Redakcja A2 - Wilk, Ireneusz. Redakcja PB - Oficyna Wydawnicza Politechniki Wrocławskiej C6 - Dla wszystkich w zakresie dozwolonego użytku LA - eng CY - Wrocław T1 - Interaction of nitrogen dioxide with free base phthalocyanine UR - http://dbc.wroc.pl/dlibra/publication/edition/72611 ER -