Theoretical Study on Carbon-Carbon Short Contact of similar to 2.3 Aa: Intermediate State between Nonbonding and sigma -Covalent Bonding

An unusual intermolecular carbon-carbon short contact, observed previously in the crystal structure of the copper complex of pyridoxal-5-phosphate- pyridoxamine-5-phospate Schiff base, was investigated from a standpoint of quantum chemistry by DFT calculations with plane wave basis sets. The DFT-opt...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2015-01, Vol.119 (4), p.781-785
Main Authors: Hatakeyama, Makoto, Ogata, Koji, Ishida, Toshimasa, Kitamura, Kunihiro, Nakamura, Shinichiro
Format: Article
Language:English
Subjects:
BONDING
Carbon-carbon composites
Contact
Coordination compounds
Copper
Dimers
ELECTRONIC PRODUCTS
Electronics
Plane waves
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Summary:An unusual intermolecular carbon-carbon short contact, observed previously in the crystal structure of the copper complex of pyridoxal-5-phosphate- pyridoxamine-5-phospate Schiff base, was investigated from a standpoint of quantum chemistry by DFT calculations with plane wave basis sets. The DFT-optimized structure qualitatively reproduced the short contact (2.6-2.8 Aa) of the intermolecular carbon-carbon pairs for the dimer of the copper complexes in the unit cell, compared to that ( similar to 2.3 Aa) of the X-ray diffraction data. By the occupied and unoccupied orbitals, the dimer showed the in-phase and out-of-phase interactions along the direction of the intermolecular distance. The dimer of the copper complexes was confirmed as the stable intermediate between nonbonding and sigma -covalent bonding by the electronic energy curve along the distance of the monomers.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp511096p