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.",

author = "Shubham Vyas and Ali, \{Md Ehesan\} and Ekram Hossain and Sameer Patwardhan and Datta, \{Sambhu N.\}",

year = "2005",

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doi = "10.1021/jp0510286",

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volume = "109",

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journal = "Journal of Physical Chemistry A",

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publisher = "American Chemical Society",

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T1 - Theoretical investigation of intramolecular magnetic interaction through an ethylenic coupler

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.

UR - https://www.scopus.com/pages/publications/19944377206

UR - https://www.scopus.com/pages/publications/19944377206#tab=citedBy

U2 - 10.1021/jp0510286

DO - 10.1021/jp0510286

M3 - Article

C2 - 16833748

AN - SCOPUS:19944377206

SN - 1089-5639

VL - 109

SP - 4213

EP - 4215

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 19

ER -

Theoretical investigation of intramolecular magnetic interaction through an ethylenic coupler

Abstract

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