Computational studies of Sulphur trioxide and its protonated analogues

GODWIN OKO EMMANUEL 8 PAGES (4024 WORDS) Article
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This article reports quantum chemical calculations on sulphur trioxide (SO3) and its protonated analogues 

(HSO3

+

and HOSO2

+

) by employing six different computational methods. This covers the simple Hatree 

Fock (HF) method, coupled cluster method, the Gaussian-4 (G4) compound method amongst others with 

two different basis sets (6-311++G** and cc-pVDZ). Optimized geometries, bond distance, rotational 

spectroscopy, dipole moment, proton affinity, vibrational spectroscopy and vibrational zero-point energy 

are among the parameters that have been effectively and successfully computed for the three molecular 

species under investigation. From the result obtained, there is a perfect agreement between the different 

parameters investigated and the available experimental values. The high accuracy of the calculated results 

gives a good image of the protonated analogues (HSO3

+

and HOSO2

+

) which are deficient in experimental 

data. The optimized geometry reveals that two of the three molecular species (i.e. SO3 and HOSO2

+

) have 

a trigonal geometry in all the computational methods employed while HSO3

+

analogue was discovered to 

have a square planar geometry for MP2/6-311++G**, MP2/cc-pVDZ, CCSD/cc-pVDZ and G4 

methods. We found that the proton affinities (PA) of SO3 was between 139.6 – 151.1 kcal/mol with 

B3LYP/6-311++G** method predicting the best result and that S-protonation was by far the most 

favoured site for proton attachment. Thus, the present quantum chemical studies have helped in bridging 

the gap existing in the literature regarding this species since they are less studied experimentally due to 

their unstable nature.

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APA

GODWIN, O (2019). Computational studies of Sulphur trioxide and its protonated analogues. Afribary.com: Retrieved November 21, 2019, from https://afribary.com/works/computational-studies-of-sulphur-trioxide-and-8ts-protonated-analogues

MLA 8th

OKO EMMANUEL, GODWIN. "Computational studies of Sulphur trioxide and its protonated analogues" Afribary.com. Afribary.com, 28 Oct. 2019, https://afribary.com/works/computational-studies-of-sulphur-trioxide-and-8ts-protonated-analogues . Accessed 21 Nov. 2019.

MLA7

OKO EMMANUEL, GODWIN. "Computational studies of Sulphur trioxide and its protonated analogues". Afribary.com, Afribary.com, 28 Oct. 2019. Web. 21 Nov. 2019. < https://afribary.com/works/computational-studies-of-sulphur-trioxide-and-8ts-protonated-analogues >.

Chicago

OKO EMMANUEL, GODWIN. "Computational studies of Sulphur trioxide and its protonated analogues" Afribary.com (2019). Accessed November 21, 2019. https://afribary.com/works/computational-studies-of-sulphur-trioxide-and-8ts-protonated-analogues