A simple method for estimating the relative stabilities of compounds with the same empirical formula

Hongwei Zhou; Ning-Bew Wong; Ge Zhou; Anmin Tian

doi:10.1016/j.theochem.2006.03.029

A simple method for estimating the relative stabilities of compounds with the same empirical formula

Hongwei Zhou
, Ning-Bew Wong
, Ge Zhou
, Anmin Tian

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

Abstract

A simple method is developed to estimate the relative stabilities of compounds with the same empirical formula. Totally 126 compounds in three test sets are studied in total energies, group energies (GEs), heats of formation (ΔH_f), and group ΔH_f (GHOFs). Theoretical analysis and computational results show that the orders of the relative stabilities of the 126 compounds are consistent both in GEs and GHOFs whether they are isomers or not, indicating that the relative stabilities of compounds with the same empirical formula can be estimated using the GEs, which are easier obtainable than the GHOFs. © 2006.

Original language	English
Pages (from-to)	127-136
Journal	Journal of Molecular Structure: THEOCHEM
Volume	765
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2006.03.029
Publication status	Published - 15 Jun 2006

Bibliographical note

Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

Funding

This work was supported by the Research Grants Council of Hong Kong (account no. 9040979 (CityU 102404)), the National Science Foundation of China (account no. 20373045) and Special Research Foundation of Doctoral Education of Chinese University (account no. 20020610024).

Research Keywords

Empirical formula
Energy
Heats of formation
Stability

RGC Funding Information

RGC-funded

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10.1016/j.theochem.2006.03.029

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title = "A simple method for estimating the relative stabilities of compounds with the same empirical formula",

abstract = "A simple method is developed to estimate the relative stabilities of compounds with the same empirical formula. Totally 126 compounds in three test sets are studied in total energies, group energies (GEs), heats of formation (ΔHf), and group ΔHf (GHOFs). Theoretical analysis and computational results show that the orders of the relative stabilities of the 126 compounds are consistent both in GEs and GHOFs whether they are isomers or not, indicating that the relative stabilities of compounds with the same empirical formula can be estimated using the GEs, which are easier obtainable than the GHOFs. {\textcopyright} 2006.",

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AU - Zhou, Hongwei

AU - Wong, Ning-Bew

AU - Zhou, Ge

AU - Tian, Anmin

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N2 - A simple method is developed to estimate the relative stabilities of compounds with the same empirical formula. Totally 126 compounds in three test sets are studied in total energies, group energies (GEs), heats of formation (ΔHf), and group ΔHf (GHOFs). Theoretical analysis and computational results show that the orders of the relative stabilities of the 126 compounds are consistent both in GEs and GHOFs whether they are isomers or not, indicating that the relative stabilities of compounds with the same empirical formula can be estimated using the GEs, which are easier obtainable than the GHOFs. © 2006.

AB - A simple method is developed to estimate the relative stabilities of compounds with the same empirical formula. Totally 126 compounds in three test sets are studied in total energies, group energies (GEs), heats of formation (ΔHf), and group ΔHf (GHOFs). Theoretical analysis and computational results show that the orders of the relative stabilities of the 126 compounds are consistent both in GEs and GHOFs whether they are isomers or not, indicating that the relative stabilities of compounds with the same empirical formula can be estimated using the GEs, which are easier obtainable than the GHOFs. © 2006.

KW - Empirical formula

KW - Energy

KW - Heats of formation

KW - Stability

UR - https://www.scopus.com/pages/publications/33744981395

UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-33744981395&origin=recordpage

U2 - 10.1016/j.theochem.2006.03.029

DO - 10.1016/j.theochem.2006.03.029

M3 - RGC 21 - Publication in refereed journal

SN - 0166-1280

VL - 765

SP - 127

EP - 136

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

A simple method for estimating the relative stabilities of compounds with the same empirical formula

Abstract

Bibliographical note

Funding

Research Keywords

RGC Funding Information

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