Metallocorroles: Molecular Structure, Spectroscopy and Electronic States
โ Scribed by Christoph Erben; Stefan Will; Karl M. Kadish
- Publisher
- John Wiley and Sons
- Year
- 2003
- Weight
- 49 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0931-7597
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Dipiperidinosquaraine (9) crystallizes in the orthorhombic system, space group Pnab, with four molecules in a cell of dimensions a = 7.1798( 9), b = 9.5362(8), and c = 18.788(2) A. The molecule is located over a center of symmetry, so the four-membered ring (C -C = 1.456(1) A av) is exactly planar;
## Abstract Coupledโcluster calculations are used to compute the energy of conversion between the neutral and the zwitterionic forms of ฮฒโcarboline. The stability of the different species is discussed in terms of charge separation and aromatic character, which is related to magnetic criteria. By me