| Autor: |
Maier, Günther, Reisenauer, Hans Peter, Schwab, Wolfgang, Čársky, Petr, Špirko, Vladimír, Hess, B. Andes, Schaad, Lawrence J. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 10/15/1989, Vol. 91 Issue 8, p4763, 11p |
| Abstrakt: |
Propargylene was identified in a matrix as a product of photolysis of cyclopropenylidene and diazopropyne. The molecule is a triplet. The optimum geometry predicted by ab initio calculations corresponds to a structure HC≡C–CH. The transition structure in the interconversion HC≡C–CH⇄HĊ=C=ĊH⇄HC–C≡CH is very low in energy and close to the energy of the vibrational ground state. Owing to this nonrigidity, computed infrared (IR) frequencies based on a harmonic treatment do not match the experimental spectrum. When this nonrigidity is taken into account by using a nonharmonic approximation calculated UMP2/6-31G** IR spectra are in good agreement with the observed spectra of HCCCH and DCCCD. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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