On the cryptoannulenic behavior of certain corannulenes

Türker, Burhan Lemi
Cryptoannulenic behavior of certain corannulenes is investigated within the Framework of Huckel molecular orbital theory. It has been found that the cryptoannulenic behavior of the corannulenes studied, generally arises from the type of their individual peripheral rings (4m or 4m + 2) but not from the type of the inner or outer periphery of the whole corannulene system.


Unusual alternation of HMO bond orders in cyclacenes
Türker, Burhan Lemi (Informa UK Limited, 1996-01-01)
The alternation of pi-bond orders of cyclacenes has been investigated within the framework of Huckel molecular orbital theory (HMO). It has been found that, depending on the number of arenoid rings present the pi-bond orders and the lengths in laticyclic and longicyclic parts of the cyclacene structures vary in opposite manner.
Understanding the influence of hydrogen bonding and diisocyanate symmetry on the morphology and properties of segmented polyurethanes and polyureas: Computational and experimental study
Sami, Selim; Yıldırım, Erol; Yurtsever, Mine; Yurtsever, Ersin; Yilgor, Emel; Yilgor, Iskender; Wilkes, Garth L. (Elsevier BV, 2014-09-02)
Quantum mechanical calculations (QMC) and dissipative particle dynamics (DPD) siniulations were utilized to understand the nature of the short and long-range hydrogen bonding and its influence on the microphase morphology in segmented polyurethanes and segmented polyureas prepared without chain extenders through the stoichiometric reactions of hydroxy or amine terminated poly(tetramethylene oxide) (PTMO-1000) with 1,4-phenylene diisocyanate (PPDI) and 1,3-phenylene diisocyanate (MPDI). The possibility of lo...
Türker, Burhan Lemi (Informa UK Limited, 2009-01-01)
A quantum chemical study, based on DFT theory is presented which considers certain selenium-containing naphthalene derivatives, including a keto group together with a Se atom embedded in either a five- or six-membered ring fused with naphthalene moiety. The corresponding enol structures also are considered. The quantum chemical and IR data collected are analyzed and NICS(0) values have been obtained.
Cryptoannulenic behavior of monoazacyclacenes
Türker, Burhan Lemi (Informa UK Limited, 1996-01-01)
Within the framework of Huckel molecular orbital theory, it has been found that similar as cyclacenes monoazacyclacenes exhibit some cryptoannulenic behavior, and their angle of total pi-electron energies fluctuates within the series, depending on the size and type of the peripheral circuit (4m or 4m + 2 type). However, this effect in monoazacyclacenes is less pronounced as compared to cyclacenes.
Molecular orbital treatment of some endohedrally doped C-60 systems
Türker, Burhan Lemi; Gumus, S (Informa UK Limited, 2006-03-01)
The present review article is a collection of the theoretical studies about some endohedrally doped C-60 systems, based on density functional theory and ab initio calculations. The energies of the composite system, as well as molecular orbital energies depend on the type of dopant, symmetry of the system and the spin state. In the case of C@ C-60, the dopant interacts with the cage depending on the symmetry and spin state, whereas in Be@ C-60, Be is found to be unbound. In certain cases ( as Ca, Sc and Y) t...
Citation Formats
B. L. Türker, “On the cryptoannulenic behavior of certain corannulenes,” POLYCYCLIC AROMATIC COMPOUNDS, pp. 207–210, 1996, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62307.