AB initio rotational constants of the nitriles derived from cyanodiacetylene (HC4CN)

Statistics – Computation

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Cyano Compounds, Dipole Moments, Interstellar Chemistry, Interstellar Matter, Molecular Clouds, Molecular Rotation, Nitriles, Rotational Spectra, Abundance, Chemical Evolution, Computational Chemistry, Hydrogen, Isomers, Molecular Structure, Radio Astronomy, Radio Telescopes

Scientific paper

The rotational constants and the dipole moments of the 14 hydrogenated nitriles derived from cyanodiacetylene, its isomers, and those conformers for which experimental data is available have been calculated with ab initio methods. The high dipole moment of these compounds, the presence of cyanodiacetylene in different regions of space, as well as the great abundance of hydrogen in the dense clouds could lead to the detection of the species being studied here in the interstellar medium.

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