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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 30, Number 10
BKCSDE 30(10)
October 20, 2009

Title	Structural and Molecular Orbital Properties of Some Boroxine Derivatives-A Theoretical Study
Author	Lemi Turker*, Selcuk Gumus, Taner Atalar
Keywords	Boroxine, NICS, Aromaticity, DFT, ab initio
Abstract	In the present study, firstly, the variations of the geometric parameters induced by different substituents on boroxine skeleton (symmetrically H, CH₃, Cl, F, NO₂ substituted boroxines) are investigated by using B3LYP/6-31G(d,p), RHF/6-31G(d,p), and MP2/6-31G(d,p) levels of the theory. The second objective is to estimate the substituent effect on the molecular aromaticity of boroxine derivatives using energetic and NICS criteria. Moreover, the effects of different theoretical levels on NICS values have been investigated in a systematic approach. Lastly, a rotational analysis has been performed to investigate the effect of rotation around the B-Me and B-NO₂ bonds on total energy of the system. It has been found that electron withdrawing substituents contribute the aromaticity of boroxine affirmatively. Conversely, electron donors make the system less aromatic. Also, the theoretical vibrational spectra for these boroxine derivatives are presented and compared with the experimental data from the literature.
Page	2233 - 2239
Full Text	PDF

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