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Intermolecular interactions in porphin dimers: A quantum mechanical study
Author(s) -
Sudhindra B. S.,
Fuhrhop J.H.
Publication year - 1981
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.560200314
Subject(s) - intermolecular force , van der waals force , dimer , chemistry , molecule , chemical physics , ground state , quantum , porphin , computational chemistry , atomic physics , physics , quantum mechanics , organic chemistry
Abstract Both short‐range and long‐range intermolecular interaction energies between two prophin molecules, both in their ground state, separated by a range of interplanar distances from 3 to 4.5 Å, are estimated using the standard perturbation theory. The results indicate that a 60° rotated sandwich structure is the most stable conformation for the dimer. Certain translated as well as the perfect sandwich forms are other favoured structures. The stability of the dimer is mainly due to the van der Waals interactions with no significant contribution from the charge‐transfer interactions. Biochemical implications of these findings are discussed.