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• W2044234562 endingPage "185" @default.
• W2044234562 startingPage "185" @default.
• W2044234562 abstract "The gas electron diffraction pattern of monomeric UCl4 has been recorded with a nozzle temperature of 900 K. The data are in good agreement with a model of Td symmetry and a U–Cl bond distance of ra= 250.3(3) pm. The root-mean-square vibrational amplitudes are l(U–Cl)= 8.9(3) pm and l(Cl ⋯ Cl)= 34.3(10) pm. The gas-phase infrared absorption spectra have been recorded from 25 to 3400 cm–1 at temperatures ranging from 700 to 900 K, and the t2 stretching and deformation modes have been assigned at ν3 337.4 and ν4 71.7 cm–1 respectively. The molecular structure of UCl4 has been optimised by density-functional calculations under D2d symmetry. It is tetrahedral with bond distance re= 251 pm. The calculations yield values for the IR-active modes which are in good agreement with the experimental counterparts. The ‘best values’ for the two IR-inactive frequencies were obtained by refining a diagonal symmetry force field to the four calculated (density functional) frequencies, the two observed frequencies and the vibrational amplitudes obtained by gas electron diffraction. The entropies of gaseous UCl4 calculated from these normal modes and a symmetry number of 12 corresponding to Td symmetry are in good agreement with the experimental counterparts." @default.
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• W2044234562 date "1995-01-01" @default.
• W2044234562 modified "2023-10-14" @default.
• W2044234562 title "Molecular structure of monomeric uranium tetrachloride determined by gas electron diffraction at 900 K, gasphase infrared spectroscopy and quantum-chemical density-functional calculations" @default.
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• W2044234562 doi "https://doi.org/10.1039/dt9950000185" @default.
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