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MNDO calculations on tetrathiafulvalenes

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MNDO calculations on tetrathiafulvalenes. / Bøwadt, Søren; Jensen, F.

In: Synthetic Metals, Vol. 32, No. 2, 1989, p. 179-190.

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

Vancouver

Bøwadt S, Jensen F. MNDO calculations on tetrathiafulvalenes. Synthetic Metals. 1989;32(2):179-190. doi: 10.1016/0379-6779(89)90840-0

Author

Bøwadt, Søren ; Jensen, F. / MNDO calculations on tetrathiafulvalenes. In: Synthetic Metals. 1989 ; Vol. 32, No. 2. pp. 179-190.

Bibtex

@article{b6ded202efdb4ed1bd7eaf1481cff1f3,

title = "MNDO calculations on tetrathiafulvalenes",

abstract = "The effects of different functional groups on tetrathiafulvalenes (TTF) are examined by semi-empirical MNDO calculations. The calculated ionization potentials correlate reasonably well with experimental oxidation potentials measured in solution. The shape of the highest occupied molecular orbital is insensitive to the nature of the substituents, although the calculated ionization potentials differ by up to 2 eV. The relaxation energy upon formation of the radical cation, defined as the difference between vertical and adiabatical ionization potentials, is calculated to be 0.09 - 0.26 eV, depending on the substituents. Extending the conjugation of the TTF molecule by additional vinylenedithia units makes the systems progressively poorer electron donors and the effects of functional groups are less than for TTF itself.",

author = "S{\o}ren B{\o}wadt and F. Jensen",

year = "1989",

doi = "10.1016/0379-6779(89)90840-0",

language = "English",

volume = "32",

pages = "179--190",

journal = "Synthetic Metals",

issn = "0379-6779",

publisher = "Elsevier S.A.",

number = "2",

}

RIS

TY - JOUR

T1 - MNDO calculations on tetrathiafulvalenes

AU - Bøwadt, Søren

AU - Jensen, F.

PY - 1989

Y1 - 1989

N2 - The effects of different functional groups on tetrathiafulvalenes (TTF) are examined by semi-empirical MNDO calculations. The calculated ionization potentials correlate reasonably well with experimental oxidation potentials measured in solution. The shape of the highest occupied molecular orbital is insensitive to the nature of the substituents, although the calculated ionization potentials differ by up to 2 eV. The relaxation energy upon formation of the radical cation, defined as the difference between vertical and adiabatical ionization potentials, is calculated to be 0.09 - 0.26 eV, depending on the substituents. Extending the conjugation of the TTF molecule by additional vinylenedithia units makes the systems progressively poorer electron donors and the effects of functional groups are less than for TTF itself.

AB - The effects of different functional groups on tetrathiafulvalenes (TTF) are examined by semi-empirical MNDO calculations. The calculated ionization potentials correlate reasonably well with experimental oxidation potentials measured in solution. The shape of the highest occupied molecular orbital is insensitive to the nature of the substituents, although the calculated ionization potentials differ by up to 2 eV. The relaxation energy upon formation of the radical cation, defined as the difference between vertical and adiabatical ionization potentials, is calculated to be 0.09 - 0.26 eV, depending on the substituents. Extending the conjugation of the TTF molecule by additional vinylenedithia units makes the systems progressively poorer electron donors and the effects of functional groups are less than for TTF itself.

UR - http://www.scopus.com/inward/record.url?scp=0024750663&partnerID=8YFLogxK

U2 - 10.1016/0379-6779(89)90840-0

DO - 10.1016/0379-6779(89)90840-0

M3 - Journal article

AN - SCOPUS:0024750663

VL - 32

SP - 179

EP - 190

JO - Synthetic Metals

JF - Synthetic Metals

SN - 0379-6779

IS - 2

ER -