Theoretical study of the enthalpies of formation for C40H 56 carotenes

Cheng Yi Tu, Wen Hsin Guo, Ching Han Hu

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Theoretical study of the enthalpies of formation (ΔHf) for polyenes up to nine ethylene units and for several C40H56 carotenes including β-carotene, α-carotene, lycopene, and prolycopene is presented. For polyenes and small branched alkenes, we used G2, G3, and G3MP2B3 theories, and the ΔHf values were evaluated with the atomization, isodesmic bond separation, and homodesmic schemes. The applicability of six DFT functionals were evaluated by comparing their predictions with those obtained using G3 theory within the atomization scheme. Additivity approaches, including atom equivalents and group equivalents using DFT and semiempirical theories, were explored. We found that group equivalents associated with isodesmic reactions are able to provide the most accurate predictions within the test set. The predictions from the six functionals are in good agreement with the G3 results. Among them, B3LYP performs the best, with an average absolute deviation of only 0.30 kcal/mol. The application of DFT in the prediction for the ΔHf value of C40H 56 carotenes is promising.

Original languageEnglish
Pages (from-to)117-124
Number of pages8
JournalJournal of Physical Chemistry A
Volume112
Issue number1
DOIs
Publication statusPublished - 2008 Jan 10

Fingerprint

carotene
Carotenoids
Enthalpy
enthalpy
Discrete Fourier transforms
Polyenes
atomizing
Atomization
predictions
functionals
Alkenes
alkenes
ethylene
deviation
Atoms
atoms
lycopene

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

@article{0c6ff51873e3454ea27d7ba8be32bd59,
title = "Theoretical study of the enthalpies of formation for C40H 56 carotenes",
abstract = "Theoretical study of the enthalpies of formation (ΔHf) for polyenes up to nine ethylene units and for several C40H56 carotenes including β-carotene, α-carotene, lycopene, and prolycopene is presented. For polyenes and small branched alkenes, we used G2, G3, and G3MP2B3 theories, and the ΔHf values were evaluated with the atomization, isodesmic bond separation, and homodesmic schemes. The applicability of six DFT functionals were evaluated by comparing their predictions with those obtained using G3 theory within the atomization scheme. Additivity approaches, including atom equivalents and group equivalents using DFT and semiempirical theories, were explored. We found that group equivalents associated with isodesmic reactions are able to provide the most accurate predictions within the test set. The predictions from the six functionals are in good agreement with the G3 results. Among them, B3LYP performs the best, with an average absolute deviation of only 0.30 kcal/mol. The application of DFT in the prediction for the ΔHf value of C40H 56 carotenes is promising.",
author = "Tu, {Cheng Yi} and Guo, {Wen Hsin} and Hu, {Ching Han}",
year = "2008",
month = "1",
day = "10",
doi = "10.1021/jp075654+",
language = "English",
volume = "112",
pages = "117--124",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "1",

}

Theoretical study of the enthalpies of formation for C40H 56 carotenes. / Tu, Cheng Yi; Guo, Wen Hsin; Hu, Ching Han.

In: Journal of Physical Chemistry A, Vol. 112, No. 1, 10.01.2008, p. 117-124.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Theoretical study of the enthalpies of formation for C40H 56 carotenes

AU - Tu, Cheng Yi

AU - Guo, Wen Hsin

AU - Hu, Ching Han

PY - 2008/1/10

Y1 - 2008/1/10

N2 - Theoretical study of the enthalpies of formation (ΔHf) for polyenes up to nine ethylene units and for several C40H56 carotenes including β-carotene, α-carotene, lycopene, and prolycopene is presented. For polyenes and small branched alkenes, we used G2, G3, and G3MP2B3 theories, and the ΔHf values were evaluated with the atomization, isodesmic bond separation, and homodesmic schemes. The applicability of six DFT functionals were evaluated by comparing their predictions with those obtained using G3 theory within the atomization scheme. Additivity approaches, including atom equivalents and group equivalents using DFT and semiempirical theories, were explored. We found that group equivalents associated with isodesmic reactions are able to provide the most accurate predictions within the test set. The predictions from the six functionals are in good agreement with the G3 results. Among them, B3LYP performs the best, with an average absolute deviation of only 0.30 kcal/mol. The application of DFT in the prediction for the ΔHf value of C40H 56 carotenes is promising.

AB - Theoretical study of the enthalpies of formation (ΔHf) for polyenes up to nine ethylene units and for several C40H56 carotenes including β-carotene, α-carotene, lycopene, and prolycopene is presented. For polyenes and small branched alkenes, we used G2, G3, and G3MP2B3 theories, and the ΔHf values were evaluated with the atomization, isodesmic bond separation, and homodesmic schemes. The applicability of six DFT functionals were evaluated by comparing their predictions with those obtained using G3 theory within the atomization scheme. Additivity approaches, including atom equivalents and group equivalents using DFT and semiempirical theories, were explored. We found that group equivalents associated with isodesmic reactions are able to provide the most accurate predictions within the test set. The predictions from the six functionals are in good agreement with the G3 results. Among them, B3LYP performs the best, with an average absolute deviation of only 0.30 kcal/mol. The application of DFT in the prediction for the ΔHf value of C40H 56 carotenes is promising.

UR - http://www.scopus.com/inward/record.url?scp=38649096238&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=38649096238&partnerID=8YFLogxK

U2 - 10.1021/jp075654+

DO - 10.1021/jp075654+

M3 - Article

C2 - 18069804

AN - SCOPUS:38649096238

VL - 112

SP - 117

EP - 124

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 1

ER -