AM1 treatment of silacyclacenes

Date

1997-01-01

Author

Türker, Burhan Lemi

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Semi-empirical molecular orbital treatment at the level of AM1 type has been performed on Huckel type silacyclacenes having arenoid rings (R) of 2-9. The first and second type cryptoannulenic effects are defined.

Subject Keywords

Organic Chemistry, Materials Chemistry, Polymers and Plastics

URI

https://hdl.handle.net/11511/62298

Journal

POLYCYCLIC AROMATIC COMPOUNDS

DOI

https://doi.org/10.1080/10406639708233837

Collections

Department of Chemistry, Article

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AM1 treatment of monosilacyclacenes Türker, Burhan Lemi (Informa UK Limited, 1997-01-01) Semi-empirical molecular orbital calculations at the level of AM1 type have been performed on Huckel type monosilacyclacenes having arenoid rings (R) of 2-7. Silicon atom at the peri and fusion points of arenoid rings were separately considered for each case of R.
AM1 treatment of cyclophanes with vinylic bridges Türker, Burhan Lemi (Informa UK Limited, 1999-01-01) Semi-empirical molecular orbital treatment at the level of AM1 type has been performed on the cyclophanes having vinylic bridges. The Hamiltonicity of the cyclophanes is introduced. It has been found that within the isomeric set of these endothermic compounds, the least and the most endothermic ones are Hamiltonian and nonHamiltonian, respectively.
[2(2)]-para-cyclophane-fused tetraazaporphyrins-AM1 treatment Türker, Burhan Lemi (Informa UK Limited, 2000-01-01) Di- and tri- [2(2)]-para-cyclophane fused metal-free tetraazaporpyrins were subjected to AM1 type semiempirical molecular orbital treatment. The calculations predict that they should be stable but endothermic structures. Some quantum chemical and physicochemical properties of them have been presented as well.
Furoxan Derivatives of Pyrene - A DFT Study Türker, Burhan Lemi (Informa UK Limited, 2018-01-01) Furoxan-fused pyrenes and their dinitroso derivatives (obtained by furoxan ring opening) are considered for density functional treatment at the level of B3LYP/6-31G(d,p). Embedded benzofuroxan moiety in the furoxan-fused pyrene system is thought to undergo ring opening and reclosure process analogously to benzofuroxan itself. The stabilities, structural features, NICS(0) values, IR, and UV-VIS spectral aspects, etc., are investigated comparatively for these isomeric furoxan-fused pyrenes and their isomeric ...
Electrochemical and Optical Studies of Furan and Thieno[3,2-b]thiophene End Capped Benzotriazole Derivatives AKBASOGLU, Naime; BALAN, Abidin; BARAN, Derya; Çırpan, Ali; Toppare, Levent Kamil (Wiley, 2010-12-01) Two new 2-dodecyl benzotriazole (BTz) based donor-acceptor-donor (DAD) type polymers were synthesized and characterized in terms of their electrochemical and spectral properties. These DAD type polymers were synthesized electrochemically from furan or thieno[3,2-b]thiophene (TT) endcapped BTz monomers. Furan based and thieno[3,2-b]thiophene based monomers showed monomer oxidations at 1.15 and 1.25 V, respectively, which eased the formation of conducting polymer films without overoxidation. Cyclic voltammetr...

Citation Formats

B. L. Türker, “AM1 treatment of silacyclacenes,” POLYCYCLIC AROMATIC COMPOUNDS, pp. 213–219, 1997, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62298.