Linearity and the unimportance of tunnelling in hydride transfer: Ab initio MO studies

Barrie G. Hutley; Ann E. Mountain; Ian H. Williams; Gerald M. Maggiora; Richard L. Schowen

doi:10.1039/C39860000267

Linearity and the unimportance of tunnelling in hydride transfer: Ab initio MO studies

Barrie G. Hutley, Ann E. Mountain, Ian H. Williams, Gerald M. Maggiora, Richard L. Schowen

Department of Chemistry

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

Abstract

Ab initio quantum-chemical characterisation of the activated complex for hydride transfer from methylamine to methyleneammonium reveals an essentially linear C⋯H⋯C linkage and a negligible tunnelling correction to the primary deuterium kinetic isotope effect; this suggests that non-linearity and barrier-tunnelling are not intrinsic features of hydride-transfer processes.

Original language	English
Pages (from-to)	267-268
Number of pages	2
Journal	Journal of the Chemical Society, Chemical Communications
Volume	1986
Issue number	3
DOIs	https://doi.org/10.1039/C39860000267
Publication status	Published - 1 Jan 1986

ASJC Scopus subject areas

Molecular Medicine

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title = "Linearity and the unimportance of tunnelling in hydride transfer: Ab initio MO studies",

abstract = "Ab initio quantum-chemical characterisation of the activated complex for hydride transfer from methylamine to methyleneammonium reveals an essentially linear C⋯H⋯C linkage and a negligible tunnelling correction to the primary deuterium kinetic isotope effect; this suggests that non-linearity and barrier-tunnelling are not intrinsic features of hydride-transfer processes.",

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journal = "Journal of the Chemical Society, Chemical Communications",

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T2 - Ab initio MO studies

AU - Hutley, Barrie G.

AU - Mountain, Ann E.

AU - Williams, Ian H.

AU - Maggiora, Gerald M.

AU - Schowen, Richard L.

PY - 1986/1/1

Y1 - 1986/1/1

N2 - Ab initio quantum-chemical characterisation of the activated complex for hydride transfer from methylamine to methyleneammonium reveals an essentially linear C⋯H⋯C linkage and a negligible tunnelling correction to the primary deuterium kinetic isotope effect; this suggests that non-linearity and barrier-tunnelling are not intrinsic features of hydride-transfer processes.

AB - Ab initio quantum-chemical characterisation of the activated complex for hydride transfer from methylamine to methyleneammonium reveals an essentially linear C⋯H⋯C linkage and a negligible tunnelling correction to the primary deuterium kinetic isotope effect; this suggests that non-linearity and barrier-tunnelling are not intrinsic features of hydride-transfer processes.

UR - https://www.scopus.com/pages/publications/37049074893

U2 - 10.1039/C39860000267

DO - 10.1039/C39860000267

M3 - Article

AN - SCOPUS:37049074893

SN - 0022-4936

VL - 1986

SP - 267

EP - 268

JO - Journal of the Chemical Society, Chemical Communications

JF - Journal of the Chemical Society, Chemical Communications

IS - 3

ER -

Linearity and the unimportance of tunnelling in hydride transfer: Ab initio MO studies

Abstract

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