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A molecular study of tetrakis( p ‐methoxyphenyl)porphyrin and its Zn(II) complex as discotic liquid crystals
Author(s) -
Zarate Ximena,
Schott Eduardo,
AlvaradoSoto Leonor,
Sutherland Todd C.
Publication year - 2013
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24450
Subject(s) - intermolecular force , substituent , chemistry , porphyrin , discotic liquid crystal , homo/lumo , alkyl , atomic orbital , context (archaeology) , computational chemistry , molecular orbital , electron transfer , crystallography , electron , chemical physics , photochemistry , molecule , stereochemistry , organic chemistry , physics , quantum mechanics , paleontology , biology
A theoretical study has been carried out on two methoxyphenyl derivatives (tetrakis‐( p ‐methoxyphenyl)‐ porphyrin and the Zn‐containing complex), which are the reduced size representation of the alkyl peripheral substituent systems. The aim is to study the electronic interactions on these aromatic cores which is one of the most important properties in discotic liquid crystals. Their face‐to‐face dimeric conformation systems were studied in order to evaluate charge transport properties, by assessing the intermolecular charge transfer integrals “ t ” in the context of the Marcus electron transfer theory. The intermolecular transfer integral has been calculated from the matrix elements of the Kohn–Sham Hamiltonian including dispersion correction for noncovalent interacting systems. The results indicate that the effect of the Zn center in these porphyrins is nearly negligible and both studied systems can act as electron carriers, which are also seen in the bonding interaction of the LUMO orbitals. © 2013 Wiley Periodicals, Inc.