Millimeter-wave spectroscopy of rare isotopomers of HC5N and DC5N: determination of a mixed experimental-theoretical equilibrium structure for cyanobutadiyne
作者： L. Bizzocchi , C. Degli Esposti , P. Botschwina
DOI: 10.1016/J.JMS.2004.02.019
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摘要: Abstract Cyanobutadiyne has been produced by gas phase copyrolysis of pyridine and phosphorus trichloride in a flow reactor. The yield the reaction is sufficiently good to allow detection rotational transitions 13 C 15 N containing species natural abundance. Normal its fully deuterated variant have used as precursors, making it possible study ground-state spectra 14 isotopomers millimeter wave region. Very accurate values quartic centrifugal distortion constants obtained for all isotopic investigated, addition sextic constant precisely determined most abundant variants H 12 5 D N, which measurements extended up 460 GHz. A mixed experimental–theoretical equilibrium structure evaluated cyanobutadiyne combining experimental with theoretically computed zero-point contributions. r e geometry compared operationally defined purely structures, namely 0 , s m (1) molecular structures.
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