Density Functional Exploration of C4H3N Isomers

作者：Custer Thomas; Szczepaniak Urszula; Gronowski Marcin; Fabisiewicz Emilia; Couturier Tamburelli Isabelle; Kolos Robert

来源：Journal of Physical Chemistry A, 2016, 120(29): 5928-5938.

DOI：10.1021/acs.jpca.6b03922

Molecules having C4H3N stoichiometry are of astrophysical interest. Two of these, methylcyanoacetylene (CH3C3N) and its structural isomer allenyl cyanide (H2CCCHN), have been observed in interstellar space, while several more have been examined in laboratories. Here we describe, for a broad range of C4H3N isomers, density functional calculations (B3LYP/aug-cc-pVTZ) of molecular parameters including the energetics, geometries, rotational constants, electric dipole moments, polarizabilities, vibrational IR frequencies, IR absorption intensities, and Raman activities. Singlet-triplet splittings as well as singlet vertical electronic excitation energies are given for selected species. The identification of less stable C4H3N molecules, generated in ongoing spectroscopic experiments, relies heavily on these quantum chemical predictions.

• 出版日期2016-7-28