Title:

Interaction of nitrogen dioxide with free base phthalocyanine

Group publication title:

Optica Applicata

Creator:

Białek, Beata

Contributor:

Gaj, Miron. Redakcja ; Wilk, Ireneusz. Redakcja

Subject and Keywords:

optyka ; phthalocyanine ; gas sensors ; ab initio calculations

Description:

Optica Applicata, Vol. 35, 2005, nr 3, s. 323-328

Abstrakt:

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.

Publisher:

Oficyna Wydawnicza Politechniki Wrocławskiej

Place of publication:

Wrocław

Date:

2005

Resource Type:

artykuł

Source:

<sygn. PWr A3481II> ; click here to follow the link ; click here to follow the link

Language:

eng

Relation:

Optica Applicata ; Optica Applicata, Vol. 35, 2005 ; Optica Applicata, Vol. 35, 2005, nr 3 ; Politechnika Wrocławska. Wydział Podstawowych Problemów Techniki

Rights:

Wszystkie prawa zastrzeżone (Copyright)

Access Rights:

Dla wszystkich w zakresie dozwolonego użytku

Location:

Politechnika Wrocławska