Density Functional Exploration of C4H3N Isomers

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• 作者：Thomas Custer ; Urszula Szczepaniak ; Marcin Gronowski ; Emilia Fabisiewicz ; Isabelle Couturier-Tamburelli ; Robert Kołos
• 刊名：Journal of Physical Chemistry A
• 出版年：2016
• 出版时间：July 28, 2016
• 年：2016
• 卷：120
• 期：29
• 页码：5928-5938
• 全文大小：489K
• 年卷期：0
• ISSN：1520-5215

文摘

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.