Estimation of the internal rotation barrier in N-vinylpyrrole by the AM-1, INDO-FPT, and PMR methods

A. V. Afonin; M. V. Sigalov; A. V. Vashchenko

doi:10.1007/BF00960414

Estimation of the internal rotation barrier in N-vinylpyrrole by the AM-1, INDO-FPT, and PMR methods

A. V. Afonin
, M. V. Sigalov
, A. V. Vashchenko

Research output: Contribution to journal › Article › peer-review

Abstract

The internal rotation potential of the vinyl group in N-vinylpyrrole calculated by the AM-1 method is predominantly "twofold" and the barrier itself, corresponding to the gas phase, is 3.8 kcal/mole. Comparison of experimental values of the distant spin-spin coupling constant between protons of the ring and the vinyl group with those calculated using INDO-FPT confirms that the value of the barrier to internal rotation during transition to the liquid phase does not undergo large changes and is in the range 3-5 kcal/mole.

Original language	English
Pages (from-to)	1841-1844
Number of pages	4
Journal	Bulletin of the Academy of Sciences of the USSR Division of Chemical Science
Volume	40
Issue number	9
DOIs	https://doi.org/10.1007/BF00960414
State	Published - 1 Sep 1991
Externally published	Yes

ASJC Scopus subject areas

General Chemistry

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10.1007/BF00960414

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abstract = "The internal rotation potential of the vinyl group in N-vinylpyrrole calculated by the AM-1 method is predominantly {"}twofold{"} and the barrier itself, corresponding to the gas phase, is 3.8 kcal/mole. Comparison of experimental values of the distant spin-spin coupling constant between protons of the ring and the vinyl group with those calculated using INDO-FPT confirms that the value of the barrier to internal rotation during transition to the liquid phase does not undergo large changes and is in the range 3-5 kcal/mole.",

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AU - Afonin, A. V.

AU - Sigalov, M. V.

AU - Vashchenko, A. V.

PY - 1991/9/1

Y1 - 1991/9/1

N2 - The internal rotation potential of the vinyl group in N-vinylpyrrole calculated by the AM-1 method is predominantly "twofold" and the barrier itself, corresponding to the gas phase, is 3.8 kcal/mole. Comparison of experimental values of the distant spin-spin coupling constant between protons of the ring and the vinyl group with those calculated using INDO-FPT confirms that the value of the barrier to internal rotation during transition to the liquid phase does not undergo large changes and is in the range 3-5 kcal/mole.

AB - The internal rotation potential of the vinyl group in N-vinylpyrrole calculated by the AM-1 method is predominantly "twofold" and the barrier itself, corresponding to the gas phase, is 3.8 kcal/mole. Comparison of experimental values of the distant spin-spin coupling constant between protons of the ring and the vinyl group with those calculated using INDO-FPT confirms that the value of the barrier to internal rotation during transition to the liquid phase does not undergo large changes and is in the range 3-5 kcal/mole.

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DO - 10.1007/BF00960414

M3 - Article

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JO - Bulletin of the Academy of Sciences of the USSR Division of Chemical Science

JF - Bulletin of the Academy of Sciences of the USSR Division of Chemical Science

IS - 9

ER -

Estimation of the internal rotation barrier in N-vinylpyrrole by the AM-1, INDO-FPT, and PMR methods

Abstract

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