An AM1 study on a certain cyclophane fused spirooxazine system and some of its isomers

Date

2003-11-03

Author

Türker, Burhan Lemi

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A certain spirooxazine system containing azaindoline moiety as well as a cyclophane system has been considered. Also its isomeric forms, acyclic isomers, of the spirocompound have been the present concern for the AM1 (RHF) type semiempirical quantum-chemical treatment. Some geometrical and physicochemical data, thermodynamic as well as molecular orbital energetics and UV-Vis spectral characteristics have been presented.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62311

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(03)00568-2

Collections

Department of Chemistry, Article

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Certain cyclophane-fused-azaindoline kind spirooxazines and their some isomers: an AM1 treatment Tuurker, L (Elsevier BV, 2004-06-22) A certain set of spirooxazine structures possessing an azaindoline moiety as well as a cyclophane system have been considered such that the position of aza-nitrogen varied in each structure. Also their isomeric acyclic forms are considered. The AM I (RHF) type semiempirical quantum chemical treatment on these species has been performed.
A theoretical study on the simplest fullerene, C-20 - an AM1 treatment Türker, Burhan Lemi (Elsevier BV, 2003-05-05) Within the constraints of AM1 (UHF) type semiempirical quantum chemical treatment, C-20 and its cationic and anionic forms were considered for their stabilities. The results revealed that C-20 has a greater tendency to act as electron acceptor than a donor. C-20(-) and C-20(-2) were found to be even more stable than C-20.
An AM1 study on C-60@C-180 system Türker, Burhan Lemi; Gumus, S (Elsevier BV, 2004-04-09) AM1 type (RHF) semi-empirical calculations are performed on endohedrally C-60 doped C-180 structure to examine the electronic and structural properties. The molecule is found to be stable but endothermic in nature.
An ab initio treatment on some isomeric structures of a small pseudocyclacene Türker, Burhan Lemi (Elsevier BV, 2003-10-03) At the level of 6-31G (RHF) type ab initio calculations, some structures isomeric with the pseudocyclacene are considered. Some structures have the same or almost the same energy values. This situation causes the pseudocyclacene structure to be vague at the level of calculations.
A theoretical study on the reaction products of quinoline and dimethyl acetylenedicarboxylate Türker, Burhan Lemi; Yildirir, Y (Elsevier BV, 2004-05-14) In the literature various structures have been proposed for the products of quinoline and dimethyl acetylenedicarboxylate reaction. In the present study, within the framework of AM1 (RHF) formulism, some light was shed on the mechanism of formation of some of these products.

Citation Formats

B. L. Türker, “An AM1 study on a certain cyclophane fused spirooxazine system and some of its isomers,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 11–20, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62311.