AM1, MNDO and MINDO/3 treatments of Huckel type cyclacenes

Date

2006-01-01

Author

Tuerker, Lemi
Guemues, Selcuk

Metadata

Show full item record

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

Item Usage Stats

44
views

0
downloads

Huckel type cyclacenes having R = 3-10 have been subjected to quantum chemical analyses at the level of AM1, MNDO and MINDO/3 (UHF and RHF) type semi-empirical treatments. The structures have been found to be stable but endothermic in nature. No cryptoannulenic effect has been observed when AM1 (UHF) and MNDO (UHF) treatments are used. Whereas MINDO/3 (UHF) and all the RHF type calculations indicated certain degree of cryptoannulenic effect R = 4 through 8 for the heat of formation values. Frontier molecular orbital energies of the systems have also been reported.

Subject Keywords

Organic Chemistry, Materials Chemistry, Polymers and Plastics

URI

https://hdl.handle.net/11511/64579

Journal

POLYCYCLIC AROMATIC COMPOUNDS

DOI

https://doi.org/10.1080/10407780601028140

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

AM1 treatment of silacyclacenes Türker, Burhan Lemi (Informa UK Limited, 1997-01-01) 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.
Fam-zinc catalyzed asymmetric 1,3-dipolar cycloaddition reactions of azomethine ylides and Koyuncu, Hasan; Doğan, Özdemir; Department of Chemistry (2007) In the first part of this study, four new chiral ligands (FAM) were synthesized and used in catalytic amounts in asymmetric 1,3-dipolar cycloaddition reactions of azomethine ylides. This method leads to the synthesis of chiral pyrrolidines, which are found in the structure of many biologically active natural compounds and drugs. It was found that using 10 mol% of one of these chiral ligands with different dipolarophiles (dimethyl maleate, dimethyl fumarate, methyl acrylate, tert-butyl acrylate, and Nmethylm...
EFFECT OF ION ASSOCIATION ON THE PROPERTIES OF IONOMERS OBTAINED FROM METHYL-METHACRYLATE METHACRYLIC-ACID COPOLYMER KOCAK, HI; ARAS, L (Elsevier BV, 1990-07-01) The solution behaviour of Na, Ba, Zn and Al ionomers of methyl methacrylate-methacrylic acid copolymer (P(MMA-MAA)) with different ion contents has been studied by viscosity and dipole moment measurements. Two solvents with different character are chosen for viscosity measurements: dioxane (ε = 2.22) and acetone (ε = 20.7). The expected polyelectrolyte behaviour of the ionomers in acetone is reflected by the viscometric measurements. Mean squared dipole moment 〈μ2〉 values are calculated over a temperature r...
ProTOT: Synthesis of the missing member of the 3,4-chalcogen substituted bridged thiophenes and its utilization in donor-acceptor polymers Yaylali, Figen V.; Ozel, Hande; UDUM, YASEMİN; Toppare, Levent Kamil; Soylemez, Saniye; GÜNBAŞ, EMRULLAH GÖRKEM (Elsevier BV, 2020-01-01) © 2020 Elsevier LtdSynthesis of sulfur containing derivatives of bridged dioxythiophene based polymers (PEDOT and PProDOT) and their applications in electrochromism have been pursued in recent years with promising results. Interestingly, synthesis of 3,4-dihydro-2H-thieno[3,4-b][1,4]oxathiepine (ProTOT) has not been pursued. Here, we describe the synthesis of this novel electron rich monomer and D-A-D type monomer that contain ProTOT as the donor and benzo[c][1,2,5]thiadiazole as the acceptor. ProTOT cannot...
ELECTROINITIATED POLYMERIZATION OF ACRYLAMIDE BY DIRECT ELECTRON-TRANSFER HACIOGLU, B; Akbulut, Ural; Toppare, Levent Kamil (Wiley, 1989-10-01) Electroinitiated polymerization of acrylamide was carried out in acetonitrile–tetrabutylammonium fluoroborate by electrolytic reduction of monomer. It was shown by cyclic voltammetry that direct electron transfer from the cathode to the monomer can be achieved in this solvent–electrolyte system. Reduction peak potentials measured by cyclic voltammetry indicated that sodium salts will interfere with such a mechanism. Since the reduction peak potential of sodium salt and dimethylformamide are found to be lowe...

Citation Formats

L. Tuerker and S. Guemues, “AM1, MNDO and MINDO/3 treatments of Huckel type cyclacenes,” POLYCYCLIC AROMATIC COMPOUNDS, pp. 367–384, 2006, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/64579.