Computational calculation of heat of formation for a series of substituted furan derivatives by DFT methods

Songqing Li; Jiaheng Zhang; Haixiang Gao; Wenfeng Zhou; Zhiqiang Zhou

doi:10.1016/j.theochem.2010.02.012

Computational calculation of heat of formation for a series of substituted furan derivatives by DFT methods

Songqing Li
, Jiaheng Zhang
, Haixiang Gao
, Wenfeng Zhou^*
, Zhiqiang Zhou

^*Corresponding author for this work

China Agricultural University

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

Heats of formation have been calculated by the DFT method for a number of furan derivatives. It is found that, with the isodesmic reaction, the calculations are in good agreement with the available experimental data. These results suggest that a combination of DFT methods with the isodesmic reaction afford accurate thermochemical data for relatively substituted furan derivatives. In this study, the MPW1PW91 method was found to be the most suitable method in predicting the enthalpy of formation of the furan derivatives.

Original language	English
Pages (from-to)	108-110
Number of pages	3
Journal	Journal of Molecular Structure: THEOCHEM
Volume	948
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2010.02.012
State	Published - 30 May 2010
Externally published	Yes

Keywords

Calculation
DFT
Heat of formation
Substituted furan derivatives

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10.1016/j.theochem.2010.02.012

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title = "Computational calculation of heat of formation for a series of substituted furan derivatives by DFT methods",

abstract = "Heats of formation have been calculated by the DFT method for a number of furan derivatives. It is found that, with the isodesmic reaction, the calculations are in good agreement with the available experimental data. These results suggest that a combination of DFT methods with the isodesmic reaction afford accurate thermochemical data for relatively substituted furan derivatives. In this study, the MPW1PW91 method was found to be the most suitable method in predicting the enthalpy of formation of the furan derivatives.",

keywords = "Calculation, DFT, Heat of formation, Substituted furan derivatives",

author = "Songqing Li and Jiaheng Zhang and Haixiang Gao and Wenfeng Zhou and Zhiqiang Zhou",

year = "2010",

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doi = "10.1016/j.theochem.2010.02.012",

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T1 - Computational calculation of heat of formation for a series of substituted furan derivatives by DFT methods

AU - Li, Songqing

AU - Zhang, Jiaheng

AU - Gao, Haixiang

AU - Zhou, Wenfeng

AU - Zhou, Zhiqiang

PY - 2010/5/30

Y1 - 2010/5/30

N2 - Heats of formation have been calculated by the DFT method for a number of furan derivatives. It is found that, with the isodesmic reaction, the calculations are in good agreement with the available experimental data. These results suggest that a combination of DFT methods with the isodesmic reaction afford accurate thermochemical data for relatively substituted furan derivatives. In this study, the MPW1PW91 method was found to be the most suitable method in predicting the enthalpy of formation of the furan derivatives.

AB - Heats of formation have been calculated by the DFT method for a number of furan derivatives. It is found that, with the isodesmic reaction, the calculations are in good agreement with the available experimental data. These results suggest that a combination of DFT methods with the isodesmic reaction afford accurate thermochemical data for relatively substituted furan derivatives. In this study, the MPW1PW91 method was found to be the most suitable method in predicting the enthalpy of formation of the furan derivatives.

KW - Calculation

KW - DFT

KW - Heat of formation

KW - Substituted furan derivatives

UR - https://www.scopus.com/pages/publications/77950371537

U2 - 10.1016/j.theochem.2010.02.012

DO - 10.1016/j.theochem.2010.02.012

M3 - 文章

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SN - 0166-1280

VL - 948

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EP - 110

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

Computational calculation of heat of formation for a series of substituted furan derivatives by DFT methods

Abstract

Keywords

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