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Volumn 8, Issue 19, 2002, Pages 4475-4492

PX4+, P2Xs+, and P5X2+ (X = Br, I) salts of the superweak Al(OR)4- anion [R = C(CF3)3]

Author keywords

Ab initio calculations; Cations; Halogens; Phosphorus; Subvalent compounds

Indexed keywords

DECOMPOSITION; ENTHALPY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PHOSPHORUS; X RAY CRYSTALLOGRAPHY;

EID: 0037020277     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/1521-3765(20021004)8:19<4475::AID-CHEM4475>3.0.CO;2-M     Document Type: Article
Times cited : (94)

References (82)
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    • 3, which was characterized by X-ray analysis and NMR. However, this is subject to ongoing research and will be published elsewhere.
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    • + cation occupies two different positions, each with a 50% occupation (see Supporting Information).
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    • [21]
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    • As observed earlier, large counterions lead to fluorescence and dilute the amount of Raman scatterer present (= number of P-X cations per volume). This additionally reduces the intensity of the presented spectra.
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    • P: 6-31G(d,p), I: quasi-relativistic pseudopotential ECP46MWB, DZ + P valence electron description.
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    • -1; this makes the assignment of the vibration ambiguous.
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    • 4.
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    • 2 is - 96°C; however, supercooled solutions of 3a could be measured for some time at this temperature (500 scans).
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    • note
    • A). This shows that at low concentrations, as in the 0.013M sample, the disproportionation side is favored, and that at higher concentrations, such as in the 0.095 M sample, both sides of Equation (7) are visible.
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    • 2 of 8.92.
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    • Thermal and entropic contributions to the enthalpy and free energy were obtained by fully optimizing all the species in question with Gaussian98W at the semiempirical PM3 level. Contributions at nonstandard temperatures, i.e. 193 and 243 K, were obtained by using the FREQ = ReadIsotopes option in Gaussian98W. All these species also represented true minima without imaginary frequencies at the PM3 level. ZPEs were taken from the MP2 calculation. Since statistical thermodynamics are only little influenced by the employed geometries, and the entropic contributions mainly arise from the moment of inertia of a species, it is believed that errors associated with this procedure are very small if it is used consistently.
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    • -1.
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    • This is also reflected in the MP2-calculation: d(P-P) = 2.253 and 2.264 (Br); SEN(P-P) = 1.05
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    • [64] Vibrational frequencies were assigned based on the visualization of the modes with the program GaussView.
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    • 2 (ca. 0.1M).
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    • This apparatus incorporates two bulbs (closed with J. Young valves) connected by a glass tube including a fine glass frit (U-shaped). The product side also included an additional valve that allowed the direct preparation of NMR samples of the reaction solution.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.