M. Uyemura
May 1, 1986
Citations
0
Influential Citations
6
Citations
Journal
Bulletin of the Chemical Society of Japan
Abstract
2,4-Pentadiynenitrile is a H(C≡C)nC≡N-type molecule. Molecules with n=0 to n=5 are known as interstellar molecules. Infrared spectra have not been observed yet, because the synthesis of a molecule of this type becomes more difficult as the molecular size increases. In the present study, the frequencies and infrared intensities of bending fundamentals in 2,4-pentadiynenitrile were predicted from an ab initio calculation coupled with empirical corrections. Calculation errors have been estimated by comparing calculated and experimental values in small reference molecules which have local structures similar to those of 2,4-pentadiynenitrile. The errors in 2,4-pentadiynenitrile have also been estimated.