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

181
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 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.
A new soluble conducting polymer and its electrochromic devices YİLDİZ, UMİT HAKAN; SAHİN, ELİF; Akhmedov, IM; Tanyeli, Cihangir; Toppare, Levent Kamil (Wiley, 2006-04-01) A new polythiophene derivative was synthesized by both chemical and electrochemical oxidative polymerization of 1-(1-phenylethyl)-2,5-di(2-thienyl)-1H-pyrrole (PETPy). Of which the chemical method produces a polymer that is completely soluble in organic solvents. The structures of both the monomer and the soluble polymer were elucidated by nuclear magnetic resonance (H-1 and C-13 NMR) and Fourier transform infrared (FTIR) spectroscopy. The average molecular weight has been determined by gel permeation chrom...
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...
A soluble and multichromic conducting polythiophene derivative Varis, Serhat; Ak, Metin; Tanyeli, Cihangir; Akhmedov, Idris Mecidoglu; Toppare, Levent Kamil (Elsevier BV, 2006-10-01) A new soluble polythiophene derivative was synthesized by both chemical and electrochemical oxidative polymerization of 1-4-nitrophenyl-2,5-di(2-thienyl)-1H-pyrrole (SNSNO2). Chemical method produces a polymer which is completely soluble in organic solvents. The structures of both the monomer and the soluble polymer were elucidated by H-1 and C-13-NMR and FTIR. The average molecular weight has been determined by GPC to be Mn = 6.3 x 10(3) for the chemically synthesized polymer. P(SNSNO2) was also synthesize...
Fabrication of a Novel Polymeric Scaffold for Amperometric Laccase Biosensor Soylemez, Saniye; Bekmezci, Aybüke; Göker, Seza; Toppare, Levent Kamil (Wiley, 2019-11-14) Present work displays the preparation of an electrochemical biosensor using a conjugated polymer and laccase enzyme for catechol quantification in samples. The biosensing system is based on an enzyme immobilization on polymer modified graphite transducer surface. For that purpose, a random conjugated polymer, thienothiophene-benzoxadiazole-alt-benzodithiophene (BOTT), was coated onto a graphite electrode surface via drop casting method followed by immobilization of a biomolecule (laccase) for sensing experi...

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.