Isomers of cyanodiacetylene: Theoretical structures and IR spectra
Coupled-clusters CCSD(T)/cc-pVTZ calculations have been carried out on several lowest energy isomers of cyanodiacetylene H–CC–CC–CN, previously selected in an extensive DFT study. Apart from the izonitrile H–CC–CC–NC, branched species CC(H)CCCN and CCCC(H)CN are found to be of particular importance, less stable than cyanodiacetylene by 48.5 and 51.0 kcal/mol, respectively. Harmonic frequencies and IR absorption intensities of vibrational fundamentals were predicted at the B3LYP/aug-cc-pVTZ level.
Full text: Chem. Phys. Lett. 428 (2006) 245
Tags: ab initio, ISM molecules, isomers, molecular spectroscopy
This entry was posted on Thursday, July 20th, 2006 at 05:32 and is filed under Abstract. You can follow any responses to this entry through the RSS 2.0 feed. Both comments and pings are currently closed.
