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Concerning the electronic and geometric structure of bromodifluoroacetonitrile, CBrF2CN

โœ Scribed by G.S. Grubbs II; W.C. Bailey; S.A. Cooke

Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
357 KB
Volume
987
Category
Article
ISSN
0022-2860

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โœฆ Synopsis

The pure rotational spectrum of bromodifluoroacetonitrile between 7.7 and 18 GHz has been measured on a chirped pulse microwave spectrometer. The spectra are dense with 889 measured transitions in the region. Rotational, centrifugal distortion, nuclear electric quadrupole coupling constants ( 79 Br, 81 Br, and 14 N), and nuclear magnetic spin-rotation constants ( 79 Br/ 81 Br) were determined and are reported for the first time. Quantum chemical calculations were made of the nuclear quadrupole coupling constants to assist with assignment of the spectra. Spectra from both 13 C isotopologues were measured in natural abundance. The effects of flourination on the nuclear electric quadrupole coupling tensor components for the series of monobrominated acetonitrile molecules are discussed.

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โœ L.V. Interrante; R.P. Messmer ๐Ÿ“‚ Article ๐Ÿ“… 1974 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 423 KB

The SCF Xo SW method is used to calculate the ground state electronic structure of the Pt(CN$ ion as well as excitation energies for transitions to various singlet and triplet excited states. The results are found to be in good agreement with experimental optical and photoemission data but indicate