Article ID Journal Published Year Pages File Type
5390112 Chemical Physics Letters 2006 4 Pages PDF
Abstract
An extensive DFT study on possible HC5N isomers yielded seven lowest energy species, of direct interest to the photochemistry of cyanodiacetylene, an astrophysically-relevant molecule. Coupled-clusters CCSD(T) geometries and relative energies are given for these isomers together with B3LYP-predicted IR spectra. Attention is drawn to the importance of branched structures.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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Isomers of cyanodiacetylene: Theoretical structures and IR spectra
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