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Synthesis of Bis-Formazan Molecule and Quantum Chemical Calculations
Şakir Erkoç1*,
Habibe Tezcan2, Emine Deniz Çalışır1, Figen
Erkoç3
1*Department
of Physics, Middle East Technical University, 06531 Ankara, Turkey.
E-mail:
erkoc@erkoc.physics.metu.edu.tr
2Department
of Chemistry Education, Gazi University, 06500 Ankara, Turkey.
3Department
of Biology Education, Gazi University, 06500 Ankara, Turkey.
Abstract:
Bis-formazan molecule has been synthesized experimentally and
structural and electronic properties of the bis-formazan molecule have
been investigated theoretically by performing semi-empirical molecular
orbital (PM3) calculations. The geometry of the molecule has been
optimized and the electronic properties and the vibrational spectra of
the molecule have been calculated in its ground state.
Keywords:
Bis-formazan, semi-empirical PM3 method
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