The calculated structures of the C4H8NO+ cations resulting from the unimolecular gas‐phase dissociation (CH3)2NCOCH2X·+ → C4H8NO+ + X· (X  CL, NO2)

Gernot Frenking; Helmut Schwarz

doi:10.1002/jcc.540030217

The calculated structures of the C₄H₈NO⁺ cations resulting from the unimolecular gas‐phase dissociation (CH₃)₂NCOCH₂X^·+ → C₄H₈NO⁺ + X· (X  CL, NO₂)

Gernot Frenking, Helmut Schwarz

Technical University of Berlin

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

4 Scopus citations

Abstract

The structures and rearrangements of various cyclic and acyclic C₄H₈NO⁺ cations resulting from the title reaction have been investigated by means of semiempirical (MNDO) and ab initio (4‐31G) calculations.

Original language	English
Pages (from-to)	251-259
Number of pages	9
Journal	Journal of Computational Chemistry
Volume	3
Issue number	2
DOIs	https://doi.org/10.1002/jcc.540030217
State	Published - 1982
Externally published	Yes

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title = "The calculated structures of the C4H8NO+ cations resulting from the unimolecular gas‐phase dissociation (CH3)2NCOCH2X·+ → C4H8NO+ + X· (X  CL, NO2)",

abstract = "The structures and rearrangements of various cyclic and acyclic C4H8NO+ cations resulting from the title reaction have been investigated by means of semiempirical (MNDO) and ab initio (4‐31G) calculations.",

author = "Gernot Frenking and Helmut Schwarz",

year = "1982",

doi = "10.1002/jcc.540030217",

language = "英语",

volume = "3",

pages = "251--259",

journal = "Journal of Computational Chemistry",

issn = "0192-8651",

publisher = "John Wiley & Sons Inc.",

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T1 - The calculated structures of the C4H8NO+ cations resulting from the unimolecular gas‐phase dissociation (CH3)2NCOCH2X·+ → C4H8NO+ + X· (X  CL, NO2)

AU - Frenking, Gernot

AU - Schwarz, Helmut

PY - 1982

Y1 - 1982

N2 - The structures and rearrangements of various cyclic and acyclic C4H8NO+ cations resulting from the title reaction have been investigated by means of semiempirical (MNDO) and ab initio (4‐31G) calculations.

AB - The structures and rearrangements of various cyclic and acyclic C4H8NO+ cations resulting from the title reaction have been investigated by means of semiempirical (MNDO) and ab initio (4‐31G) calculations.

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U2 - 10.1002/jcc.540030217

DO - 10.1002/jcc.540030217

M3 - 文章

AN - SCOPUS:84986437203

SN - 0192-8651

VL - 3

SP - 251

EP - 259

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

IS - 2

ER -

The calculated structures of the C₄H₈NO⁺ cations resulting from the unimolecular gas‐phase dissociation (CH₃)₂NCOCH₂X^·+ → C₄H₈NO⁺ + X· (X  CL, NO₂)

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