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A computational study on heterodimerization of charged porphyrins

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dc.contributor.authorERDEM, SAFİYE
dc.contributor.authorsErdem, SS
dc.date.accessioned2022-03-12T16:59:17Z
dc.date.available2022-03-12T16:59:17Z
dc.date.issued2001
dc.description.abstractThe structures of the charged porphyrins and their dimers have been investigated with computational methods. Dimers have been formed based on electrostatic attraction of the opposite charges on two different porphyrin monomers, tetra ammonium porphyrin (TAP) and tetra carboxy porphyrin (TCP). Semi-empirical quantum mechanical calculations have been employed to explore the most stable ground-state structures of TCP, TAP and their hetero-dimers. Dimeric structures analyzed are all in face-to-face fashion indicating the strong electrostatic attraction between the two porphyrin rings. Calculations have also predicted that the protons transfer from -NH3+; groups to -COO- groups when the interplanar separation is shorter than 3.7 Angstrom. Copyright (C) 2001 John Wiley & Sons, Ltd.
dc.identifier.doi10.1002/jpp.355
dc.identifier.issn1088-4246
dc.identifier.urihttps://hdl.handle.net/11424/227174
dc.identifier.wosWOS:000168945100005
dc.language.isoeng
dc.publisherJOHN WILEY & SONS LTD
dc.relation.ispartofJOURNAL OF PORPHYRINS AND PHTHALOCYANINES
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectporphyrin dimerization
dc.subjectcharged porphyrins
dc.subjectproton transfer
dc.subjectpi-stacking
dc.subjectquantum mechanical calculations
dc.subjectPI-PI-INTERACTIONS
dc.subjectMETAL-METAL BONDS
dc.subjectCONFORMATIONAL BEHAVIOR
dc.subjectAQUEOUS-SOLUTION
dc.subjectHYDROGEN-BOND
dc.subjectGROUND-STATE
dc.subjectDIMERS
dc.subjectWATER
dc.subjectCOMPLEXES
dc.subjectCHEMISTRY
dc.titleA computational study on heterodimerization of charged porphyrins
dc.typearticle
dspace.entity.typePublication
local.avesis.id32f2ca10-5683-4f93-905d-d86f487b05f4
local.import.packageSS17
local.indexed.atWOS
local.indexed.atSCOPUS
local.journal.numberofpages11
oaire.citation.endPage522
oaire.citation.issue6
oaire.citation.startPage512
oaire.citation.titleJOURNAL OF PORPHYRINS AND PHTHALOCYANINES
oaire.citation.volume5
relation.isAuthorOfPublication99f2f09c-7e48-402f-9bb9-ccdd73c27ec2
relation.isAuthorOfPublication.latestForDiscovery99f2f09c-7e48-402f-9bb9-ccdd73c27ec2

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