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Title: Density functional studies on N-fused porphyrin. Electronic, magnetic and metal binding properties
Authors: Kiran, B ×
Nguyen, Minh Tho #
Issue Date: 2002
Publisher: ELSEVIER SCIENCE SA
Series Title: Journal of Organometallic Chemistry vol:643 issue:Sp. Iss. SI pages:265-271
Conference: date:Univ Louvain, Dept Chem, B-3001 Louvain, Belgium
Abstract: Density functional calculations have been performed to understand the electronic and magnetic properties along with the metal complexation ability of N-fused porphyrin (NFP), and doubly-N-fused porphyrin (N2FP). DFT computations predict that the planar N2FP is a second order saddle point. The minimum energy structure, 5, is nonplanar and 8.0 kcal mol(-1) in energy than the planar structure. Despite the nonplanarity. N2FP has only 3.0 kcal mol(-1) additional strain energy compared to NFP. NFP can form stable metal complexes with Cu(I) metal ion. The most stable structure for Cu(I)NFP prefers dome conformation. Nucleus independent chemical shift (NICS) calculations reveal that NFP has much reduced global ring current (NICS -8.5). However, effective interaction between the two tri-pentacyclic rings in NFP enhances the global ring current (NICS -17.5), (C) 2002 Published by Elsevier Science B.V.
ISSN: 0022-328X
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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