An ab initio study of the reactivity of nitrosoketene with formaldehyde

Sihyun Ham; David M. Birney

doi:10.1016/0040-4039(94)88257-6

An ab initio study of the reactivity of nitrosoketene with formaldehyde

Sihyun Ham, David M. Birney

Chemistry and Biochemistry

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

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Abstract

Ab initio molecular orbital theory (RHF/6-31G*) was used to locate pseudopericyclic transition structures for the cycloaddition of formaldehyde to the Z and E conformations of nitrosoketene. The [3+2] pathway, with a calculated activation energy of only 3.5 kcal/mol, is predicted to be significantly favored over the [4+2] alternative.

Original language	English
Pages (from-to)	8113-8116
Number of pages	4
Journal	Tetrahedron Letters
Volume	35
Issue number	44
DOIs	https://doi.org/10.1016/0040-4039(94)88257-6
State	Published - Oct 31 1994

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title = "An ab initio study of the reactivity of nitrosoketene with formaldehyde",

abstract = "Ab initio molecular orbital theory (RHF/6-31G*) was used to locate pseudopericyclic transition structures for the cycloaddition of formaldehyde to the Z and E conformations of nitrosoketene. The [3+2] pathway, with a calculated activation energy of only 3.5 kcal/mol, is predicted to be significantly favored over the [4+2] alternative.",

author = "Sihyun Ham and Birney, {David M.}",

note = "Funding Information: This research was supported in part by a grant from the Robert A. Welch Foundation.",

year = "1994",

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T1 - An ab initio study of the reactivity of nitrosoketene with formaldehyde

AU - Ham, Sihyun

AU - Birney, David M.

N1 - Funding Information: This research was supported in part by a grant from the Robert A. Welch Foundation.

PY - 1994/10/31

Y1 - 1994/10/31

N2 - Ab initio molecular orbital theory (RHF/6-31G*) was used to locate pseudopericyclic transition structures for the cycloaddition of formaldehyde to the Z and E conformations of nitrosoketene. The [3+2] pathway, with a calculated activation energy of only 3.5 kcal/mol, is predicted to be significantly favored over the [4+2] alternative.

AB - Ab initio molecular orbital theory (RHF/6-31G*) was used to locate pseudopericyclic transition structures for the cycloaddition of formaldehyde to the Z and E conformations of nitrosoketene. The [3+2] pathway, with a calculated activation energy of only 3.5 kcal/mol, is predicted to be significantly favored over the [4+2] alternative.

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U2 - 10.1016/0040-4039(94)88257-6

DO - 10.1016/0040-4039(94)88257-6

M3 - Article

AN - SCOPUS:0028104479

SN - 0040-4039

VL - 35

SP - 8113

EP - 8116

JO - Tetrahedron Letters

JF - Tetrahedron Letters

IS - 44

ER -

An ab initio study of the reactivity of nitrosoketene with formaldehyde

Abstract

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