Can substitution accomplish intact polycationic stability in polyatomic molecules? Illustration with acetylene molecule

In this article, substitution is viewed as a parameter to stabilize intact polycationic species. Acetylene has been chosen for the study and ab-initio structure calculations for acetylene and di-halogen substituted acetylene have been performed using 6-311G** at UHF and DFT (B3LYP) and using 3-21G*...

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Bibliographic Details
Published in:Journal of molecular structure 2015-11, Vol.1099, p.348-350
Main Authors: Sairam, T., Kumar, Ajit, Safvan, C.P.
Format: Article
Language:English
Subjects:
Acetylene
C2I2
Quadruply charged
Substitution
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Summary:In this article, substitution is viewed as a parameter to stabilize intact polycationic species. Acetylene has been chosen for the study and ab-initio structure calculations for acetylene and di-halogen substituted acetylene have been performed using 6-311G** at UHF and DFT (B3LYP) and using 3-21G* at UHF level of theory. In substituted polycationic species the C-X bond length contracts and lead to quadruply charged cationic stability in C2X2 (where X = F, Cl, Br and I) molecule. Transition state calculations for C2I2 dication are also presented. [Display omitted] •Ab-initio calculations performed using 6-311G** at UHF and DFT (B3LYP).•Substitution viewed as a parameter to stabilize poly-cations.•Acetylene is a stable dication, substitution with halogen(X) C2X2 q+ becomes stable up to quadruply charged.•As charge state increases, stable C2X2q+ exhibits C-X bond contraction.•Transition state calculations of C2I22+ are also presented.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2015.05.059