Back to Search Start Over

Ab initio studies on cyanoacetylenes of astrochemical interest: [Y(C[tbnd]C)CN, Y [dbnd] C2H5, C3H7, C4H9, F, Cl, Br and CN].

Ab initio studies on cyanoacetylenes of astrochemical interest: [Y(C[tbnd]C)CN, Y [dbnd] C2H5, C3H7, C4H9, F, Cl, Br and CN].

Authors :
Kodi Ramanah, D.
Surajbali, P.
Rhyman, L.
Alswaidan, I.A.
Fun, H.-K.
Somanah, R.
Ramasami, P.
Source :
New Astronomy. Jan2016, Vol. 42, p42-48. 7p.
Publication Year :
2016

Abstract

Theoretical studies were performed on seven potential interstellar and circumstellar substituted cyanoacetylenes, Y(C C)CN [Y = C 2 H 5 , C 3 H 7 , C 4 H 9 , F, Cl, Br and CN]. Geometry optimizations were carried out using the DFT/B3LYP, the CCSD and CCSD(T) levels of theory. The cc-pVTZ basis set was used for all atoms. Frequency computations were also carried out at the same level of theory as for the optimization to check the nature of the stationary points. The molecular and spectroscopic parameters of the cyanoacetylenes were computed. An analysis of these parameters is in line with the satisfactory performance of the B3LYP/cc-pVTZ level compared to the golden standard, the CCSD(T) level. The theoretical data reported in this work should facilitate future identifications of these cyanoacetylenes in extraterrestrial locations. Plausible mechanisms for the formation of these molecules have been proposed. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
13841076
Volume :
42
Database :
Academic Search Index
Journal :
New Astronomy
Publication Type :
Academic Journal
Accession number :
108965957
Full Text :
https://doi.org/10.1016/j.newast.2015.07.001