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Synthesis, structure, and electronic properties of (BEDT-TTF)(R1R2TCNQ); (R1=R2=H,F,Cl,Br,CH3)

✍ Scribed by T. Mochida; T. Hasegawa; S. Kagoshima; S. Sugiura; Y. Iwasa


Book ID
117541488
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
250 KB
Volume
86
Category
Article
ISSN
0379-6779

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Electronic structure calculations on Rξ—ΈN
✍ Dennis S. Marynick; Asok K. Ray; John L. Fry πŸ“‚ Article πŸ“… 1985 πŸ› Elsevier Science 🌐 English βš– 405 KB

The relative singlet-triplet separations of five simple species of general formula R-NO, has been estimated by GVE3 calculations with bc;th double-zeta and polarized doublezeta basis sets. Electronegative substituents raise the calculated singlet-triplet separation. Qualitative aspects of these subs