DOI: 10.1063/1.459739. A b i n i t i o studies of polyenes. I. 1,3-butadiene

A b i n i t i o studies of polyenes. I. 1,3-butadiene

10.1063/1.459739

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The potential energy function about the C–C single bond for the ground state 1,3-butadiene has been derived from ab initio calculations at both the Hartree–Fock (HF) level with 6-31G, 6-31G*, and 6-311G** basis sets and the second-order Mo/ller–Plesset perturbation (MP2) level with 6-31G* basis set with the complete geometry optimizations at each of 15 fixed CCCC dihedral angles; the total energies and optimized geometries for the s-trans, gauche, and s-cis conformers were also determined at MP2 level with 6-311G* basis set and the third-order Mo/ller–Plesset perturbation (MP3) level with 6-31G* basis set. The second stable conformer of the butadiene is predicted to be a gauche structure from all the calculations with a CCCC dihedral angle between 35° and 40° and a barrier of 0.5–1.0 kcal/mol to the s-cis transition state, and the theoretical torsional potentials are in good agreement with the experimental potential function of trans–gauche–gauche case derived by Durig et al.; by contrast, the theoretical torsional components differ significantly from the experimental results obtained from a trans–cis model. Vibrational frequencies and force field for s-trans and gauche conformers of 1,3-butadiene are determined at the Hartree–Fock and MP2 levels with 6-31G, 6-31G*, 6-311G, and 6-311G* basis sets. The mean absolute percentage deviations of the calculated frequencies from the experimental values (not corrected for anharmonicity) are ∼10%–13% and 3%–6% for the Hartree–Fock and MP2 methods, respectively. The effects of polarization functions and electron correlation on the force fields are studied, and the additivity of correlation and d function effects are discussed. Comparisons are made with other force fields, including experimental and previous ab initio results.

Bibliography

Guo, H., & Karplus, M. (1991). A bâi n i t i o studies of polyenes. I. 1,3-butadiene. The Journal of Chemical Physics, 94(5), 3679â3699.

Authors 2

Hong Guo (first)
Martin Karplus (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:20 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 5:34 p.m.)
Indexed	3 weeks, 5 days ago (Aug. 7, 2025, 5 p.m.)
Issued	34 years, 6 months ago (March 1, 1991)
Published	34 years, 6 months ago (March 1, 1991)
Published Print	34 years, 6 months ago (March 1, 1991)

Funders 0

None

BibTeX

@article{Guo_1991, title={A b i n i t i o studies of polyenes. I. 1,3-butadiene}, volume={94}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.459739}, DOI={10.1063/1.459739}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Guo, Hong and Karplus, Martin}, year={1991}, month=mar, pages={3679–3699} }

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  "abstract": "<jats:p>The potential energy function about the C\u2013C single bond for the ground state 1,3-butadiene has been derived from ab\u2008initio calculations at both the Hartree\u2013Fock (HF) level with 6-31G, 6-31G*, and 6-311G** basis sets and the second-order Mo/ller\u2013Plesset perturbation (MP2) level with 6-31G* basis set with the complete geometry optimizations at each of 15 fixed CCCC dihedral angles; the total energies and optimized geometries for the s-trans, gauche, and s-cis conformers were also determined at MP2 level with 6-311G* basis set and the third-order Mo/ller\u2013Plesset perturbation (MP3) level with 6-31G* basis set. The second stable conformer of the butadiene is predicted to be a gauche structure from all the calculations with a CCCC dihedral angle between 35\u00b0 and 40\u00b0 and a barrier of 0.5\u20131.0 kcal/mol to the s-cis transition state, and the theoretical torsional potentials are in good agreement with the experimental potential function of trans\u2013gauche\u2013gauche case derived by Durig et\u2008al.; by contrast, the theoretical torsional components differ significantly from the experimental results obtained from a trans\u2013cis model. Vibrational frequencies and force field for s-trans and gauche conformers of 1,3-butadiene are determined at the Hartree\u2013Fock and MP2 levels with 6-31G, 6-31G*, 6-311G, and 6-311G* basis sets. The mean absolute percentage deviations of the calculated frequencies from the experimental values (not corrected for anharmonicity) are \u223c10%\u201313% and 3%\u20136% for the Hartree\u2013Fock and MP2 methods, respectively. The effects of polarization functions and electron correlation on the force fields are studied, and the additivity of correlation and d function effects are discussed. Comparisons are made with other force fields, including experimental and previous ab\u2008initio results.</jats:p>",
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