Theoretical and experimental studies on the tetrafluoroethylene dication

Wolfram Koch; Gernot Frenking; Francis Maquin; Daniel Stahl; Helmut Schwarz

doi:10.1039/c39840001187

Theoretical and experimental studies on the tetrafluoroethylene dication

Wolfram Koch, Gernot Frenking, Francis Maquin, Daniel Stahl, Helmut Schwarz

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摘要

C₂F₄²⁺ is accessible by charge stripping from C₂F₄^.+ with Q_min. = 19.0 eV for C₂F₄^.+ → C₂F₄ ²⁺ which is in good agreement with the vertical ionization energy of 19.33 eV predicted by ab initio molecular orbital calculations (4-31G//4-31G); according to these calculations the planar (D_2h) form of C ₂F₄²⁺ corresponds to the global minimum, being 3.5 kcal mol^-1 (14.6 kJ mol^-1) more stable than its perpendicular (D_2d) isomer in distinct contrast to the analogous ethylene dication species for which the perpendicular form represents the global minimum on the C₂H₄²⁺ potential energy surface.

源语言	英语
页（从-至）	1187-1188
页数	2
期刊	Chemical Communications
期	17
DOI	https://doi.org/10.1039/c39840001187
出版状态	已出版 - 1984
已对外发布	是

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title = "Theoretical and experimental studies on the tetrafluoroethylene dication",

abstract = "C2F42+ is accessible by charge stripping from C2F4.+ with Qmin. = 19.0 eV for C2F4.+ → C2F4 2+ which is in good agreement with the vertical ionization energy of 19.33 eV predicted by ab initio molecular orbital calculations (4-31G//4-31G); according to these calculations the planar (D2h) form of C 2F42+ corresponds to the global minimum, being 3.5 kcal mol-1 (14.6 kJ mol-1) more stable than its perpendicular (D2d) isomer in distinct contrast to the analogous ethylene dication species for which the perpendicular form represents the global minimum on the C2H42+ potential energy surface.",

author = "Wolfram Koch and Gernot Frenking and Francis Maquin and Daniel Stahl and Helmut Schwarz",

year = "1984",

doi = "10.1039/c39840001187",

language = "英语",

pages = "1187--1188",

journal = "Chemical Communications",

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publisher = "Royal Society of Chemistry",

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T1 - Theoretical and experimental studies on the tetrafluoroethylene dication

AU - Koch, Wolfram

AU - Frenking, Gernot

AU - Maquin, Francis

AU - Stahl, Daniel

AU - Schwarz, Helmut

PY - 1984

Y1 - 1984

N2 - C2F42+ is accessible by charge stripping from C2F4.+ with Qmin. = 19.0 eV for C2F4.+ → C2F4 2+ which is in good agreement with the vertical ionization energy of 19.33 eV predicted by ab initio molecular orbital calculations (4-31G//4-31G); according to these calculations the planar (D2h) form of C 2F42+ corresponds to the global minimum, being 3.5 kcal mol-1 (14.6 kJ mol-1) more stable than its perpendicular (D2d) isomer in distinct contrast to the analogous ethylene dication species for which the perpendicular form represents the global minimum on the C2H42+ potential energy surface.

AB - C2F42+ is accessible by charge stripping from C2F4.+ with Qmin. = 19.0 eV for C2F4.+ → C2F4 2+ which is in good agreement with the vertical ionization energy of 19.33 eV predicted by ab initio molecular orbital calculations (4-31G//4-31G); according to these calculations the planar (D2h) form of C 2F42+ corresponds to the global minimum, being 3.5 kcal mol-1 (14.6 kJ mol-1) more stable than its perpendicular (D2d) isomer in distinct contrast to the analogous ethylene dication species for which the perpendicular form represents the global minimum on the C2H42+ potential energy surface.

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U2 - 10.1039/c39840001187

DO - 10.1039/c39840001187

M3 - 文章

AN - SCOPUS:37049096815

SN - 0022-4936

SP - 1187

EP - 1188

JO - Chemical Communications

JF - Chemical Communications

IS - 17

ER -

Theoretical and experimental studies on the tetrafluoroethylene dication

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