当前位置： SCI文献检索 > JOURNAL OF MOLECULAR MODELING期刊下所有文献 > DFT study of sulfur derivatives of cumulenes and their protonated forms of interstellar interest and calculations of dissociation energies of protonated forms (SC(CH)C(n-2)S)(+) (n = 3-8).

DFT study of sulfur derivatives of cumulenes and their protonated forms of interstellar interest and calculations of dissociation energies of protonated forms (SC(CH)C(n-2)S)(+) (n = 3-8).

Abstract：

:A theoretical study of the sulfur cumulenes SCnS (n = 3-8), CnS ( n = 1-8) and of their protonated forms (SCnS)H(+) and (CnS)H(+) that might exist in the interstellar environment, has been carried out by means of the standard B3LYP/6-311G** method. The geometries and relative energies of singlet and triplet states according to the number of carbons have been computed. Like neutral species, we have found that the ground state of the most stable protonated forms (SC(CH)Cn-2S)(+) and ((HC)Cn-1S)(+), alternates between a triplet state for the even series and a singlet state for the odd series. We provided the data needed to simulate infrared and microwave spectra (vibration frequencies, dipole moments, and rotational constants) for each protonated species (SCnS)H(+) and (CnS)H(+) and for each neutral CnS species. The computing of dissociation energies of the most stable protonated forms (SC(CH)Cn-2S)(+) (n = 3-8) has shown that the lowest values are obtained for the dissociation of compounds with an even number of carbons, in their triplet state, which produce the observed fragments CS and C3S. The dissociation of even protonated forms requires less energy than for the odd protonated forms.

journal_name

J Mol Model

journal_title

Journal of molecular modeling

authors

Benmensour MA,Djennane-Bousmaha S,Boucekkine A

doi

10.1007/s00894-014-2295-4

subject

Has Abstract

pub_date

2014-07-01 00:00:00

pages

2295

issue

7

eissn

1610-2940

issn

0948-5023

journal_volume

20

pub_type

杂志文章

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