AMI treatment of some C56H8 type structures obtained from C-60

Date

2004-05-14

Author

Türker, Burhan Lemi

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

43
views

0
downloads

Certain C56H8 type isomeric structures, theoretically obtained from C-60 Molecule initially, by deleting two C-C bonds (existing between two adjacent hexagonal units so that two apertures at different sites of C-60 structure arise) and then adding hydrogens to satisfy valencies of the carbons are considered for AM1 (RHF) type semiempirical calculations. The calculations reveal that the considered structures are stable but endothermic. The locations of the apertures highly affect the molecular properties of these systems.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62331

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2004.01.037

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

AMI treatment of substitutionally Al and P doped cyclacenes Turker, L; Erkoç, Şakir (Elsevier BV, 2003-10-03) Cyclacenes of the Huckel type having 3-8 benzenoid rings have been subjected to centric perturbations along one of the peripheral circuits such that Al and P atoms are alternatingly located. The present structure of perturbed cyclacenes let two types of isomeric compounds to arise such that in one case the peri-positions and fusion points occupied by Al and P atoms, respectively, and in the other case reversal of occupation of locations occur. For these structures, Austin model 1 (restricted Hartree-Fock) t...
AM1 treatment of phenylboronic acid esters of glycerol Türker, Burhan Lemi (Elsevier BV, 2004-05-14) Phenylboronic acid esters of glycerol, which involve 1,2- and 1,3-sites of glycerol for esterification followed by complex formation with the remaining -OH group of glycerol have been considered for AM1(RHF) type semiempirical quantum chemical calculations, in vacuum as well as in aqueous medium. All the species were found to be stable and exothermic. The stability order among the various species considered was established. 1,2-type ester in vacuum or aqueous medium was found to be more stable than the resp...
The positional effect of dodecagonal holes on C-56 structure Türker, Burhan Lemi (Elsevier BV, 2004-05-14) Some C-56 isomers obtained theoretically from C-60 structure by deleting two C-2 units and bonds adjacent to those have been subjected to AM1 (UHF) type semiempirical quantum chemical calculations. Positional effects of dodecagonal (cyclododecahexaene rings) holes on the stabilities are discussed in the case of neutral as well as monovalent cationic form of these species which are all stable but endothermic in nature.
Mono, B, N, Si, or Ge substituted cyclacenes. A theoretical study Türker, Burhan Lemi; Gumus, S (Elsevier BV, 2004-06-30) AM1 type semi-empirical (RHF) calculations are used for investigation of the structural and electronic properties of boron, nitrogen, silicon and germanium embedded cyclacenes. All structures are found to be stable but endothermic. While nitrogen substitution has stabilizing effect on the parent cyclacene, boron, silicon or germanium destabilize the parent structure.
AM1 treatment of some dinitro derivatives of [2(2)](1,4)-cyclophane Türker, Burhan Lemi (Elsevier BV, 2004-07-05) Semiempirical molecular orbital treatment at the level of AMI(RHF) approach has been performed on [2(2)](1,4)-cyclophanes (paracyclophane derivatives) having two nitro substituents at different positions (the bridge positions and phane-deck(s)). All the isomeric structures presently studied are found to be stable but endothermic.

Citation Formats

B. L. Türker, “AMI treatment of some C56H8 type structures obtained from C-60,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 41–45, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62331.