Loading…
The Corrected Values of Δ r H o (C a H b O d , a≤16) of Atomization of the Aromatic Compounds and Their Uncertainties Determined Using Several Quantum Mechanical Approaches
The empirical linear scaling dependencies between the literature (Δ r H o (X n ,TAB)) and the calculated (Δ r H o ((X n ) i ,CALC)) values of atomization of 31 reference aromatic and related compounds (T=298.15 K), as well as their standard errors ((SE 4 ) i ≅(σ 4 )i, Stand.Dev.), are determined for...
Saved in:
| Published in: | ChemistrySelect (Weinheim) 2022-04, Vol.7 (14) |
|---|---|
| Main Author: | |
| Format: | Article |
| Language: | English |
| Citations: | Items that this one cites Items that cite this one |
| Online Access: | Get full text |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Summary: | The empirical linear scaling dependencies between the literature (Δ
r
H
o
(X
n
,TAB)) and the calculated (Δ
r
H
o
((X
n
)
i
,CALC)) values of atomization of 31 reference aromatic and related compounds (T=298.15 K), as well as their standard errors ((SE
4
)
i
≅(σ
4
)i, Stand.Dev.), are determined for the different quantum mechanical (QM
i
) approaches. These dependencies are compared and used for the determination of the values of Δ
r
H
o
((X
n
)
i
,CORRE)±3(SE
4
)
i
of atomization reactions of considered not reference aromatic compounds, as well as for the determination of their values of Δ
f
H
o
((X
n
)
i
,CORRE)±3(SE
4
)
i
. The values of Δ
f
H
o
((X
n
)
i
,CORRE)
MEAN
±3SE
YE
(≥99.4 % confidence interval), determined using the intersections of the 3(SE
4
)
i
intervals, are consistent with all QM
i
approaches and their literature values. The M06‐2X/6–311++G(d,p), M08HX/6–311++G(d,p) and wB97XD/6–311++G(d,p) approaches are recommended for the achievement of accuracy (SE
YE
)≤3.8 kJ/mol of the calculated values of Δ
f
H
o
((X
n
)
i
,CORRE)
MEAN
. The effects of the number of O−H groups, size and multiplicity of compounds on values of error, also studied in this work, demonstrate the limitations of using of several scaled dependencies. |
|---|---|
| ISSN: | 2365-6549 2365-6549 |
| DOI: | 10.1002/slct.202104502 |