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• W2087958505 endingPage "70" @default.
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• W2087958505 abstract "Gaseous methylenebis(phosphane), CH2(PH2)2, has been examined by a variety of techniques in order to establish its structure, including conformational preferences, and valence shell ionisation energies. The methods used have been those of gas electron diffraction (GED); infrared (IR), Raman (on the liquid), and He(I) photoelectron (PE) spectroscopy; and ab initio molecular orbital calculations. Although the MO calculations show that the C2v (τ 180°), C2 and Cs conformers differ very little in energy (with C2v marginally the most stable; giving an equilibrium distribution at 25°C of 31.7% C2v, 37.6% C2, and 30.7% Cs (SCF calculations with a DZP basis set and two sets of polarisation functions on phosphorus)), each item of the experimental data points to only a small (⩽ 20%) contribution from the C2ν conformer. The GED results yield the following geometric parameters: CH 1.064(12), PH 1.428(5), PC 1.854(2) Å; PCP 114.0(3), CPH 102.3(14), PCH 108.7(9), and the twist angle of PH2 groups around the PC bond 64(6)°; in good agreement with data obtained by calculations. The IR and Raman spectra were complemented by those obtained for CH2(PD2)2. Complete assignments were made; a normal coordinate analysis was carried out, partly in order to provide supporting evidence, but also to yield a comprehensive set of force constants. The PE spectrum was assigned, using (i) comparative data on PH3 and PH2Me, (ii) relative intensities of bands, and (iii) data from ab initio calculations; the first bands at 9.55 and 9.80 are attributed to the antisymmetric and symmetric combinations of the two phosphorus lone pair orbitals (a and b in C2, or a′ and a″ in Cs), respectively. The PE spectra of other members of the series of methylenebis(phosphane)s CH2(PX2)2 (X  Me or Cl) and CH2(PXY)2 (XY  HMe, HPri, HBut, PriCl, or ButCl) were obtained; these revealed unexceptional trends, attributable to + I effects But ⪢ Pri ⪢ Me ⪢ H ⪢ Cl(I), and additionally provided evidence that for the more bulky substituents the relative proportion of the C2v conformer (τ 180°) became more significant." @default.
• W2087958505 created "2016-06-24" @default.
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• W2087958505 date "1988-11-01" @default.
• W2087958505 modified "2023-09-23" @default.
• W2087958505 title "Structural studies (gas electron diffraction, vibrational spectra, He(I) photoelectron spectra (PES), and molecular orbital calculations) on gaseous methylenebis(phosphane), CH2(PH2)2, and the PES of the series CH2(PXY)2 (XY  HMe, HPri, Me2, PriCl, ButCl, or Cl2" @default.
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• W2087958505 doi "https://doi.org/10.1016/0022-328x(88)89010-7" @default.
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