Ring currents in condensed ring systems
β Scribed by Y. Anusooya; Aparna Chakrabarti; Swapan K. Pati; S. Ramasesha
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 223 KB
- Volume
- 70
- Category
- Article
- ISSN
- 0020-7608
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β¦ Synopsis
We have studied magnetism and aromaticity of polycyclic ring systems by analyzing ring currents for different circulations in these molecules. The technique employed for calculating ring currents uses correction vectors which implicitly includes all the eigenstates of the Hamiltonian in the space of the chosen configurations. We have employed the PariserαParrαPople Hamiltonian and have carried out full configuration Ε½ . interaction CI calculations for small systems and approximate CI calculations for large systems. The systems studied include polyacenes, nonaromatic ring systems including the C fragments pyracylene, fluoranthene, and corannulene, and heteroatomic systems 60 with upto two six-membered rings. We find that in polyacenes, the aromaticity of the extreme phenyl rings reduces with increasing number of phenyl rings in the system, and 2 it saturates at f the benzene value. In systems containing nonaromatic rings, we find 3 paramagnetic or diamagnetic behavior for different circulations depending upon the number of atoms in the chosen ring cycle, in agreement with the 4 n q 2 rule. In corannulene, the largest fragment of C we have studied, the five-membered ring is 60 weakly diamagnetic while the six-membered ring is more diamagnetic, although much less than in isolated benzene. The ring structures with heteroatoms studied are pyridine, pyrimidine, and its isomers, s-triazine, quinoline and its isomer, and quinazoline and its isomers. All these have similar ring currents as in their purely carbon counterparts, although ions of these molecules show interesting behavior.
π SIMILAR VOLUMES
Coupled Hartree-Fock theory is used to compute and map the current density induced in planar hydrocarbons by an external magnetic field. Results of useful accuracy can be obtained with modest (6-31G\*\*) basis sets by employing a continuous gauge transformation. Maps are presented and discussed for
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The novel bis-condensed heterocyclic systems with ring assemblies based on peripheral barbituric acid rings and central pyran, pyridine and thiine rings have been generated by the reaction of terephthalaldehyde and isophthalaldehyde with barbituric acid for comparison with the analogous systems gene