Borazine embedded cyclacenes-MINDO3 treatment

Date

2002-02-14

Author

Turker, L
Erkoç, Şakir

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The Huckel type cyclacenes having embedded borazine moiety are considered for the semiempirical molecular orbital treatment at the level of MINDO3 type calculations. The structures considered possess three to 10 arenoid rings. It has been found that they should be thermally stable but the endogenicity increases as the size increases. No cryptoannulenic effect is exhibited by these structures on the energies considered, however, on the dipole moments the effect is influential.

Subject Keywords

Cyclacenes, Borazine, Borazole, Acenes, MINDO3 Calculations

URI

https://hdl.handle.net/11511/56476

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(01)00698-4

Collections

Department of Physics, Article

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Borazine embedded cyclacenes - a theoretical study Turker, L; Erkoç, Şakir (2000-10-23) Semiempirical molecular orbital treatment at the level of an AM1 type has been performed on the Huckel type borazine embedded cyclacenes having 3-10 arenoid rings. Although, the thermodynamic energies exhibit no cryptoannulenic effect depending on the 4m or 4m + 2 nature of the peripheral circuits, the HOMO and LUMO energies, as well as the interfrontier molecular orbital gaps are affected by the cryptoannulenic effect. In general, the peripheries have opposite charge accumulation leading to the arousal of ...
The effect of para-cyclophane structure on cyclacenes Türker, Burhan Lemi (2000-02-01) Semiempirical molecular orbital treatment at the level of AMI type has been performed on the Huckel type cyclacenes having the normal and the skew type para-cyclophane moiety embedded into their structures. The cyclophane effect is found to be operative on the lower members by veiling the cryptoannulenic effect which is influential on the heats of formation values and the frontier molecular orbital energies of the higher members as well as the parent cyclacenes.
Borazine-Embedded Coronene-A DFT Study Türker, Burhan Lemi (2012-01-01) Two isomeric coronene derivatives having embedded borazine-like moiety are considered for DFT treatment at various levels. The stabilities and some quantum chemical properties of them are discussed. Also, NICS(0) value of each ring of these structures has been obtained. When the borazine moiety occupies a peripheral location, the core ring is the most aromatic one which is followed by the borazine-like ring. However, when the borazine moiety located at the core position, its aromaticity seems to be much les...
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.
Boron-doped Biphasic Hydroxyapatite/beta-Tricalcium Phosphate for Bone Tissue Engineering Pazarçeviren, Ahmet Engin; Tezcaner, Ayşen; Keskin, Dilek; Evis, Zafer (Springer Science and Business Media LLC, 2020-06-10) Boron-doped hydroxyapatite/tricalcium phosphates (BHTs) were synthesized to study boron uptake and correlate structural alterations of incremental boron addition (0 to 10 mol%). BHTs with a Ca/P ratio of 1.6 were prepared by a wet precipitation/microwave reflux method, sieved (< 70 mu m) and characterized. XRD and FTIR analyses revealed that boron slightly distorted apatite crystal, increased crystallinity (95.78 +/- 2.08% for 5BHT) and crystallite size (103.39 +/- 23.47 nm for 5BHT) and still, boron additi...

Citation Formats

L. Turker and Ş. Erkoç, “Borazine embedded cyclacenes-MINDO3 treatment,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 65–69, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56476.