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| Field | Value |
| Title | Theoretical investigation of intramolecular magnetic interaction through an ethylenic coupler |
| Names |
VYAS, S
ALI, ME HOSSAIN, E PATWARDHAN, S DATTA, SN |
| Date Issued | 2005 (iso8601) |
| Abstract | We show that an ethylenic coupler provides a very strong intramolecular magnetic interaction. A recently synthesized nitronyl nitroxide derivative, D-NIT2, is investigated by ab initio quantum chemical methods. The broken symmetry approach yields a coupling constant -541 K that is in good agreement with the observed value in solid state. |
| Genre | Letter |
| Identifier | JOURNAL OF PHYSICAL CHEMISTRY A,109(19)4213-4215 |