Theoretical investigation of intramolecular magnetic interaction through an ethylenic coupler

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

doi:10.1021/jp0510286

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 journal › Article › peer-review

28 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 language	English (US)
Pages (from-to)	4213-4215
Number of pages	3
Journal	Journal of Physical Chemistry A
Volume	109
Issue number	19
DOIs	https://doi.org/10.1021/jp0510286
State	Published - May 19 2005
Externally published	Yes

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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10.1021/jp0510286

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title = "Theoretical investigation of intramolecular magnetic interaction through an ethylenic coupler",

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.",

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AU - Vyas, Shubham

AU - Ali, Md Ehesan

AU - Hossain, Ekram

AU - Patwardhan, Sameer

AU - Datta, Sambhu N.

PY - 2005/5/19

Y1 - 2005/5/19

N2 - 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.

AB - 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.

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JO - Journal of Physical Chemistry A

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Theoretical investigation of intramolecular magnetic interaction through an ethylenic coupler

Abstract

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