Analysis of the rotational structure in bands in the high-resolution infrared spectra of butadiene and butadiene-2,3-d(2): refinement in assignments of fundamentals

摘要

Rotational constants for butadiene and butadiene-2,3-d(2) are derived from the analysis of the rotational structure of bands in the high-resolution infrared (IR) spectra. Corresponding moments of inertia computed from three quantum chemical calculations agree acceptably with the experimental values. Evidence is growing that the C=C bond lengthens some and the C-C bond shortens some in support of partial pi-electron delocalization in butadiene. Refinements are made in the assignment of vibrational fundamentals of butadiene and butadiene-2,3-d(2) from new observations of IR and Raman spectra of these species. (C) 2004 Elsevier B.V. All rights reserved.