Does Prop-2-ynylideneamine, HC≡CCH=NH, Exist in Space? A Theoretical and Computational Investigation
MP2, DFT and CCSD methods with 6-311++G** and aug-cc-pvdz basis sets have been used to probe the structural changes and relative energies of E-prop-2-ynylideneamine (I), Z-prop-2-ynylideneamine (II), prop-1,2-diene-1-imine (III) and vinyl cyanide (IV). The energy near-equivalence and provenance of p...
| Main Authors: | , , , |
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| Format: | Online |
| Language: | English |
| Published: |
MDPI
2014
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4100199/ |