Energetics of formation of some structural isomers of gaseous C2H5O+ and C2H6N+ ions

Abstract

Appearance potentials and heats of formation of a number of C2H5O+ and C2H6N4" ions have been determined. The 20 processes examined were chosen such that, based on the structure of the parent molecule, 4 isomers of C2HsO+ and 5 isomers of C2HeN+ would be formed. Thermochemical evidence was found which indicated that those processes expected to yield CH2CH2OH+ and CH2CH2NH2+ involved rearrangements forming protonated ethylene oxide and protonated ethylenimine. The following heats of formation were obtained: CH3CH-OH+, 140 ± 1 kcal/mol; CH30=CH2+, 163 ± 1 kcal/mol; c-C2H4OH+, 165 ± 2 kcal/mol; CH3CH20+, 198 ± 2 kcal/mol; CH3CH=NH2+, 154 ± 4 kcal/mol; CH3NH==CH2+, 154 ± 4 kcal/mol; c-C2H4NH2+, 173 db 2 kcal/mol; CH3NCH3+, 206 ± 4 kcal/mol. Data for CH3CH2NH+ indicate a heat of formation on the order of 200 ± 10 kcal/mol but this is uncertain because of the possibility of rearrangement to CH3CH=NH2+. Comments are made on the use of a doublefocussing mass spectrometers electrostatic sector as a probe for excess ion kinetic energies and evidence found for the occurrence of a significant amount of excess energy in the formation of CH3NCH3+ from N, IV-dimethyl-terí-buty lamine.

Rotamers and Migration: Investigating the Dissociative Photoionization of Ethylenediamine

“… c CBS-QB3 calculated thermochemical values. d Isodemic reaction networks. e This work. f Wei et al g Traeger et al h Lossing et al I Bodi et al j Active Thermochemical Tables (ATcT). − k Sana at al l Bouma et al m Solka et al n Chase, M. W o Oliveira et al …”

“…Bouma et al92 m Solka et al96 n Chase, M. W 97. o Oliveira et al81 The Journal of Physical Chemistry A…”

Aziridinium Lead Iodide: A Stable, Low-Band-Gap Hybrid Halide Perovskite for Photovoltaics

“…However, the wide band gap of 2.15 eV for (CH 2 ) 3 NH 2 PbI 3 is not promising for photovoltaics. 17 Interestingly, there are also three-membered rings, 18 of which the aziridinium radical (CH 2 ) 2 NH 2 is a promising candidate to be used as the organic cation at A site of hybrid halide perovskites. Figure 1a illustrates a proposed quasicubic phase of (CH 2 ) 2 NH 2 PbI 3 .…”

Protonation‐Induced Rearrangement of an Oxaphosphirane Complex

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Dedicated to Professor Wolf-Walter du Mont on the occasion of his 65th birthday Epoxides I (oxiranes) are important building blocks in organic synthesis, particularly in natural product and polymer chemistry. [1,2] Despite numerous experimental [3][4][5][6] and theoretical investigations, [7][8][9] oxiranium cations II have remained especially elusive proposed intermediates of acid-catalyzed ring-opening reactions. By comparison, protonation of s 3 l 3oxaphosphiranes [10][11][12][13][14] would presumably [15] yield P-protonated oxaphosphiranium species III, which are also unknown.

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