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

22 Citations (Scopus)

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
Externally publishedYes

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couplers
broken symmetry
Derivatives
solid state
interactions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Theoretical investigation of intramolecular magnetic interaction through an ethylenic coupler. / Vyas, Shubham; Ali, Md Ehesan; Hossain, Ekram; Patwardhan, Sameer; Datta, Sambhu N.

In: Journal of Physical Chemistry A, Vol. 109, No. 19, 19.05.2005, p. 4213-4215.

Research output: Contribution to journalArticle

Vyas, Shubham ; Ali, Md Ehesan ; Hossain, Ekram ; Patwardhan, Sameer ; Datta, Sambhu N. / Theoretical investigation of intramolecular magnetic interaction through an ethylenic coupler. In: Journal of Physical Chemistry A. 2005 ; Vol. 109, No. 19. pp. 4213-4215.
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