Structural and Molecular Orbital Properties of Some Boroxine Derivatives-A Theoretical Study

Date

2009-10-20

Author

Türker, Burhan Lemi
Gumus, Selcuk
Atalar, Taner

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

110
views

0
downloads

In the present study, firstly, the variations of the geometric parameters induced by different substituents on boroxine skeleton (symmetrically H.CH(3),Cl,F,NO(2) substituted boroxines) are investigated by Listng B3LY13/6-31G(d,p) levels of the theory. The second objective is to estimate On the molecular activity 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-NO(2) bonds oil total energy of the system. It has been found that electron withdrawing substituents contribute the aromaticity of boronxame 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

Subject Keywords

Boroxine, NICS, Aromaticity, DFT, Ab initio

URI

https://hdl.handle.net/11511/62848

Journal

BULLETIN OF THE KOREAN CHEMICAL SOCIETY

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

Interaction of TNT and Aluminum - A DFT Treatment Türker, Burhan Lemi (2015-02-01) Within the constraints of density functional theory [UB3LYP/6-31G(d,p) and UB3LYP/6-31++G(d,p)], TNT/Al and TNT/2Al composites are investigated, considering various multiplicity states. Depending on the localization of aluminum atoms in space and multiplicity of the composite systems, the structure of TNT undergoes various degrees of perturbations. It was shown that the presence of aluminum atoms affects the bond lengths, electron population as well as the HOMO-LUMO energy gap of TNT. All these are thought ...
Structural and electronic properties of porphyrin skeleton of chlorophyll Erkoç, Şakir; Erkoc, F (2002-03-01) The structural and electronic properties of porphyrin skeleton of chlorophyll have been investigated theoretically by performing semi-empirical and ab-initio molecular orbital theory calculations. The geometry of the system has been optimized considering the semi-empirical molecular orbital theory at the level of PM3, and the electronic properties of the system have been calculated by ab-initio restricted Hartree-Fock (RHF) with full MP2 correlation correction in the ground state included.
Structural and electronic properties of the DPPC molecule Erkoç, Şakir; Korkmaz, Filiz (World Scientific Pub Co Pte Lt, 2006-07-01) The structural and electronic properties of the DPPC molecule have been investigated theoretically by performing semi-empirical self-consistent-field molecular-orbital theory calculations at the PM3 level in its ground state.
Structural properties of Alumnum nitride compound Mohammad, R.; Katırcıoğlu, Şenay (2014-10-01) Structural properties of Alumnum nitride in wurtzite, zinc-blende and rock-salt phases have been investigated by Full Potential-Linearized Augmented Plane Waves method based on Density Functional Theory within Local Density Approximation and seven Generalized Gradient schemes. It is found that, Alumnum nitride in wurtzite phase is the stable ground state structure and makes a transition to rock-salt phase at a low transition pressure (11.54 GPa). According to present total energy calculations, zinc-blende p...
STRUCTURAL STABILITY AND ENERGETICS OF SI4 ISOMERS - TOTAL ELECTRONIC-ENERGY CALCULATION Katırcıoğlu, Şenay (Elsevier BV, 1991-09-20) The structural stability and energetics of Si4 isomers have been investigated by using an empirical tight-binding (ETB) method. It has been found that the most stable Si4 microcluster is an exact tetrahedron with T(d) symmetry.

Citation Formats

B. L. Türker, S. Gumus, and T. Atalar, “Structural and Molecular Orbital Properties of Some Boroxine Derivatives-A Theoretical Study,” BULLETIN OF THE KOREAN CHEMICAL SOCIETY, pp. 2233–2239, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62848.