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.
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.
Tuerker, Lemi; Atalar, Taner; Guemues, Selcuk (Informa UK Limited, 2009-01-01)
Computational studies on tetranitro derivatives of [2,2]paracyclophane are carried out at B3LYP/6-31G(d,p) level of theory. Optimized geometries, electronic structures and some thermodynamic properties have been obtained in their ground states. Also, detonation performances were evaluated by the Kamlet-Jacobs equations, based on the quantum-chemical calculated densities and heat of formation values. Aromaticities were investigated by performing NICS (nucleus independent chemical shift) calculations using th...
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.
On the possibility of Si-60 structure - An AM1 treatment
Türker, Burhan Lemi (Informa UK Limited, 1999-01-01)
A semiempirical treatment at the level of AMI type calculations has been carried out for Si-60 structure and compared with C-60 It has been found that Si-60 is more endothermic and thus less stable. Moreover, silicon substitutional doping on the periphery of hexagonal rings is more destabilizing than the I:ase involving periphery of the pentagonal rings in the structure of C-60.
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.