Theoretical investigation of intramolecular magnetic interaction through an ethylenic coupler

Shubham Vyas, Md Ehesan Ali, Ekram Hossain, Sameer Patwardhan, Sambhu N. Datta

Research output: Contribution to journalArticle

23 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)4213-4215
Number of pages3
JournalJournal of Physical Chemistry A
Volume109
Issue number19
DOIs
StatePublished - May 19 2005

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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