The effect of peripheral circuits on the total pi-electron energies of cyclacenes

2000-01-01
Türker, Burhan Lemi
Show full item record
Creative Commons License
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
62
views
0
downloads
Within the framework of the Huckel molecular orbital theory, certain linear models are developed to express the contribution of peripheral circuits of cyclacenes into their total pi -electron energies, which explain why cyclacenes exhibit the cryptoannulenic behavior as their peripheral circuits which are annulenic in character.
Belts, Am1 treatment, Huckel, Aromaticity, Cryptoannulenic behavior corannulenes
https://hdl.handle.net/11511/62363
TURKISH JOURNAL OF CHEMISTRY
Department of Chemistry, Article

Suggestions

The effect of substitutional impurities on the evolution of FeAl diffusion layer
Akdeniz, Mahmut Vedat; Mehrabov, Amdulla (Elsevier BV, 1998-2-13)
The formation and growth characteristics of Fe based aluminide diffusion layers at the Fe-Al interface have been analysed in terms of interfacial interaction potentials based on the statistico-thermodynamical theory of multicomponent alloys combined with electronic theory in the pseudopotential approximation. The pairwise interatomic interaction potentials and partial ordering energies have been calculated to predict the effect of various alloying additions on the activity coefficient of Al atoms in α-Fe0.9...
The spin effects on electronic, optical and mechanical properties of new ferromagnetic chalcopyrite: YMnS2
Yıldız, Buğra; Erkisi, Aytac; Sürücü, Gökhan (2022-05-15)
In this study, magnetic and electronic nature, optical behavior, and elasticity properties of YMnS2 compound have been investigated by using density functional theory (DFT). The compound belongs to the chalcopyrite family having tetragonal crystal structure with 122 (I-42d) space group. Firstly, the optimization process has been done for ferromagnetic, antiferromagnetic, and paramagnetic orders to find most stable magnetic order and the formation energies have been determined. Negative formation energies pr...
The Important Role of N(2)(CH3)(4) Ion in the Phase-Transition Mechanism of [N(CH3)(4)](2)ZnBr4
Kiraci, Ali (Institute of Electrical and Electronics Engineers (IEEE), 2020-05-01)
The chemical shift of the N(2)(CH3)(4) ion, which has been found to exhibit the similar anomalous behavior of the monoclinic angle $\Delta \beta $ , was related to the order parameter to evaluate the temperature dependence of the linewidth (damping constant) for N-14 nuclear magnetic resonance spectrum of this crystal in terms of the dynamic Ising models, namely the pseudospin-phonon-coupled (PS) and the energy fluctuation (EF) models. The results from both PS and EF models were successful to explain the ab...
The effects of lepton KK modes on the electric dipole moments of the leptons in the Randall-Sundrum scenario
Iltan, E. O. (Springer Science and Business Media LLC, 2008-04-01)
We study the charged lepton electric dipole moments in the Randall-Sundrum model where the leptons and the gauge fields are accessible to the extra dimension. We observe that the electric dipole moment of the electron (muon; tau) reaches a value of the order of 10(-26) ecm (10(-20) ecm; 10(-20) ecm) with the inclusion of the lepton KK modes.
The electronic band structure of III (in, al, ga)-v (n, as, sb) compounds and ternary alloys
Mohammad, Rezek Mahmoud Salim; Katırcıoğlu, Şenay; Department of Physics (2005)
In this work, the electronic band structure of III (In, Al, Ga) - V (N, As, Sb) compounds and their ternary alloys have been investigated by density functional theory (DFT) within generalized gradient approximation (GGA) and empirical tight binding (ETB) calculations, respectively. The present DFT-GGA calculations have shown direct band gap structures in zinc-blende phase for InN, InAs, InSb, GaN, and GaAs. However, indirect band gap structures have been obtained for cubic AlN, AlSb and AlAs com- pounds; he...
Citation Formats
B. L. Türker, “The effect of peripheral circuits on the total pi-electron energies of cyclacenes,” TURKISH JOURNAL OF CHEMISTRY, pp. 217–222, 2000, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62363.
METU IIS - Integrated Information Service open@metu.edu.tr