Very Strongly Ferromagnetically Coupled Diradicals from Mixed Radical Centers. II. Nitronyl Nitroxide Coupled to Tetrathiafulvalene via Spacers

We predict large and positive intramolecular magnetic exchange coupling constants (J) for coupled diradicals constructed from nitronyl nitroxide and tetrathiafulvalene monoradical moieties. These diradicals have the general formula TTF−coupler−NN, where the couplers are mostly aromatic systems. Unre...

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Published inThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 114; no. 24; pp. 6648 - 6656
Main Authors Latif, Iqbal A, Singh, Ved Prakash, Bhattacharjee, Ujjal, Panda, Anirban, Datta, Sambhu N
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 24.06.2010
Subjects
A: Molecular Structure, Quantum Chemistry, General Theory
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Abstract We predict large and positive intramolecular magnetic exchange coupling constants (J) for coupled diradicals constructed from nitronyl nitroxide and tetrathiafulvalene monoradical moieties. These diradicals have the general formula TTF−coupler−NN, where the couplers are mostly aromatic systems. Unrestricted density functional methodology (UB3LYP) has been used to optimize the molecular geometries of the triplet diradicals using the 6-311 g(d,p) basis set. This has been followed by single-point UB3LYP calculations for triplet and broken symmetry (BS) states using 6-311++g(3df,3pd) basis and the optimized triplet geometries. We find that the species comprising of ethylene (geminal coupling) and pyridine as couplers have singlet ground states whereas the other species have triplet ground states. These findings are in support of the spin alternation rule. The largest J value we predict is 648.6 cm−1 for the molecule with the spacer pyrrole. We also determine the percent weightings of triplet and singlet components in the BS state, estimate the diradical nature, and calculate the relative weights of different singlet and triplet component functions in the BS solution in each case.
AbstractList We predict large and positive intramolecular magnetic exchange coupling constants (J) for coupled diradicals constructed from nitronyl nitroxide and tetrathiafulvalene monoradical moieties. These diradicals have the general formula TTF-coupler-NN, where the couplers are mostly aromatic systems. Unrestricted density functional methodology (UB3LYP) has been used to optimize the molecular geometries of the triplet diradicals using the 6-311 g(d,p) basis set. This has been followed by single-point UB3LYP calculations for triplet and broken symmetry (BS) states using 6-311++g(3df,3pd) basis and the optimized triplet geometries. We find that the species comprising of ethylene (geminal coupling) and pyridine as couplers have singlet ground states whereas the other species have triplet ground states. These findings are in support of the spin alternation rule. The largest J value we predict is 648.6 cm(-1) for the molecule with the spacer pyrrole. We also determine the percent weightings of triplet and singlet components in the BS state, estimate the diradical nature, and calculate the relative weights of different singlet and triplet component functions in the BS solution in each case.
We predict large and positive intramolecular magnetic exchange coupling constants (J) for coupled diradicals constructed from nitronyl nitroxide and tetrathiafulvalene monoradical moieties. These diradicals have the general formula TTF−coupler−NN, where the couplers are mostly aromatic systems. Unrestricted density functional methodology (UB3LYP) has been used to optimize the molecular geometries of the triplet diradicals using the 6-311 g(d,p) basis set. This has been followed by single-point UB3LYP calculations for triplet and broken symmetry (BS) states using 6-311++g(3df,3pd) basis and the optimized triplet geometries. We find that the species comprising of ethylene (geminal coupling) and pyridine as couplers have singlet ground states whereas the other species have triplet ground states. These findings are in support of the spin alternation rule. The largest J value we predict is 648.6 cm−1 for the molecule with the spacer pyrrole. We also determine the percent weightings of triplet and singlet components in the BS state, estimate the diradical nature, and calculate the relative weights of different singlet and triplet component functions in the BS solution in each case.
Author Singh, Ved Prakash
Bhattacharjee, Ujjal
Panda, Anirban
Latif, Iqbal A
Datta, Sambhu N
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BackLink https://www.ncbi.nlm.nih.gov/pubmed/20507163$$D View this record in MEDLINE/PubMed
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SSID ssj0001324
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Snippet We predict large and positive intramolecular magnetic exchange coupling constants (J) for coupled diradicals constructed from nitronyl nitroxide and...
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SubjectTerms A: Molecular Structure, Quantum Chemistry, General Theory
Title Very Strongly Ferromagnetically Coupled Diradicals from Mixed Radical Centers. II. Nitronyl Nitroxide Coupled to Tetrathiafulvalene via Spacers
URI http://dx.doi.org/10.1021/jp101433d
https://www.ncbi.nlm.nih.gov/pubmed/20507163
https://search.proquest.com/docview/733302962
Volume 114
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