Topological constraints on HMO heteroatom parameters

Türker, Burhan Lemi
Within the Huckel molecular orbital framework, the effect of topological factors on the selection of heteroatom parameters for heteroconjugated systems is discussed.


Unit root problems in time series analysis
Purutcuoğlu, Vilda; Tiku, Moti Lal; Department of Statistics (2004)
In time series models, autoregressive processes are one of the most popular stochastic processes, which are stationary under certain conditions. In this study we consider nonstationary autoregressive models of order one, which have iid random errors. One of the important nonstationary time series models is the unit root process in AR (1), which simply implies that a shock to the system has permanent effect through time. Therefore, testing unit root is a very important problem. However, under nonstationarity...
Structural and electronic properties of borazine cyclacenes
Erkoç, Şakir (2001-05-04)
The structural and electronic properties of borazine cyclacenes (BNn) have been investigated by performing semiempirical molecular orbital self-consistent field calculations at the level of AM1 method within the RHF formulation. It has been found that as the number of borazine rings increases in the arenoid belt the structures become more exothermic.
Theoretical Study of Thermal Rearrangements of 1-Hexen-5-yne, 1,2,5-Hexatriene, and 2-Methylenebicyclo[2.1.0]pentane
Bozkaya, Ugur; Özkan, İlker (2012-03-02)
In this research, a comprehensive theoretical investigation of the thermal rearrangements of 1-hexen-5-yne, 1,2,5-hexatriene, and 2-methylenebicyclo[2.1.0]pentane is carried out employing density functional theory (DFT) and high level ab initio methods, such as the complete active space self-consistent field (CASSCF), multireference second-order Moller-Plesset perturbation theory (MRMP2), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)]. The potential energy surface (PES) for the ...
Structural and electronic properties of perchlorocoronene
Erkoç, Şakir; Erkoc, F; Turker, L (2001-01-15)
The structural and electronic properties of perchlorocoronene (C24Cl12) have been investigated theoretically by using semiempirical molecular orbital theory at the level of AM1 calculations. The optimized structure and the electronic structure of the molecule are obtained.
Diamond-shaped hole array in double-layer metal sheets for negative index of refraction
Yilmaz, A.; Sabah, C. (2013-03-01)
In this paper, a new design of hole array in a double-layer periodic arrangement is introduced and investigated both numerically and experimentally for the negative index of refraction. The structure shows similar behavior to that of the corresponding fishnet metamaterials. The effective constitutive parameters are revealed by using retrieval procedure to verify the negative refraction nature of the proposed structure. A relatively high figure of merit (FOM=Re(n)/Im(n)=70.05) is achieved at the K-band (1826...
Citation Formats
B. L. Türker, “Topological constraints on HMO heteroatom parameters,” TURKISH JOURNAL OF CHEMISTRY, pp. 84–87, 1997, Accessed: 00, 2020. [Online]. Available: