Does Prop-2-ynylideneamine, HC≡CCH=NH, Exist in Space? A Theoretical and Computational Investigation

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...

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Bibliographic Details
Main Authors: Osman I. Osman, Shaaban A. Elroby, Saadullah G. Aziz, Rifaat H. Hilal
Format: Article
Language:English
Published: MDPI AG 2014-06-01
Series:International Journal of Molecular Sciences
Subjects:
Z-prop-2-ynylideneamine
tautomerization
thermodynamic
Interstellar Medium
DFT
MP2
CCSD
NBO
Online Access:http://www.mdpi.com/1422-0067/15/6/11064

Internet

http://www.mdpi.com/1422-0067/15/6/11064

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