An unequivocal demonstration of the importance of nonbonded contacts in the electronic coupling between electron donor and acceptor units of donor- bridge-acceptor molecules [6]

Journal of the American Chemical Society

Volumn 122, Issue 21, 2000, Pages 5220-5221

  Napper, A M ^a   Read, I ^a   Waldeck, D H ^a   Head, Nicholas J ^b   Oliver, Anna M ^b   Paddon Row, M N ^b  

^a UNIVERSITY OF PITTSBURGH   (United States)

^b UNIVERSITY OF NEW SOUTH WALES   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

SOLVENT;

CHEMICAL REACTION KINETICS; ELECTRON TRANSPORT; LETTER; MOLECULAR INTERACTION; REACTION ANALYSIS; SYNTHESIS; TEMPERATURE;

EID: 0034737978     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja000611r     Document Type: Letter

References (25)

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23. The images in Figure 2 were calculated at the MM2 level. More sophisticated geometry calculations are underway. Preliminary calculations on 2 at the HF3-21G level indicate that the phenyl ring is located on a line of sight between the donor and acceptor, but it is twisted (∼70°) from the plane of the imide ring.
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25. The oxidation potential of the dimethoxynaphthalene in 6 is 0.1 eV smaller than dimethoxydiphenylnaphthalene group in 1 to 3, and the ground to locally excited-state energy of 6 is 0.2 eV larger than in 1 to 3, implying about 0.3 eV more driving force for the reaction. However, the Coulomb stabilization of the charge transfer state in 6 is about 0.2 eV smaller than in 1 to 3. This suggests that the reaction free energies will be close to one another, within 0.1 to 0.2 eV.