07- Density functional theory investigation of 1-chloroborepin and propargyl benzene planar molecules

Emine Deniz Çalışır, Osman Barış Malcıoğlu, Şakir Erkoç*

Department of Physics, Middle East Technical University, 06531 Ankara, Turkey

*Corresponding author: Sakir Erkoc, koc@erkoc.physics.metu.edu.tr Tlf.: +90 312 210 32 85, Fax: +90 312 210 50 99

Abstract: The structural and vibrational properties of 1-chloroborepin and propargyl benzene molecules have been investigated theoretically by performing density functional theory calculations at B3LYP level, using 6-31G basis set. Geometry optimization procedure gives a planar structure for both molecules, in agreement with the experimental results. Characterization of the ground state electronic structure reveals a kinetically labile and reactive behavior. The structures may have thermodynamical instabilities. Additionally, it has been observed that 1-chloroborepin has polar behavior, whereas propargyl benzene is apolar.

Keywords: Planar molecules, 1-chloroborepin, propargyl benzene, density functional theory

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