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Structural and Molecular Orbital Properties of Some Boroxine Derivatives-A Theoretical Study
Lemi Türker,Selçuk Gümüş,Taner Atalar 대한화학회 2009 Bulletin of the Korean Chemical Society Vol.30 No.10
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.
TG Index, its Graphical Matrix Representation and Application on Polyenes
Selçuk Gümüş,Lemi Türker 대한화학회 2014 Bulletin of the Korean Chemical Society Vol.35 No.5
A novel topological index (TG Index) has been introduced. The graphical matrix representation of the TG index includes the use of directed subgraphs for the first time in graph theory literature. The application of the TG index on certain properties of polyenes yielded very well correlation data.