Second-order Møller-Plesset evaluation of the bond length alternation of several series of linear oligomers

Denis Jacquemin; Antoine Femenias; Henry Chermette; Jean-Marie André; Eric Perpète

doi:10.1021/jp0509111

Second-order Møller-Plesset evaluation of the bond length alternation of several series of linear oligomers

Denis Jacquemin, Antoine Femenias, Henry Chermette, Jean-Marie André, Eric Perpète

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Abstract

We investigate, at the second-order Møller−Plesset level, the bond length alternation of 30 series of increasingly long linear oligomers for a total of more than 250 compounds, polyacetylene, polymethineimine, polyphosphinoborane, polyaminoborane, polyphosphazene, etc., for which, often for the first time, an accurate estimate of the polymeric bond length alternation is given. The variations induced either by chemical substitution of the backbone atoms or conformational modifications are discussed. Only three polymers present a large bond length alternation (>0.03 Å). Systematic basis set effects have been unravelled, i.e., MP2/6-311G(2d) always overshoots the bond length alternation. Best estimates of the bond length alternation are provided for more than a dozen of polymers.

Original language	English
Pages (from-to)	5734-5741
Number of pages	8
Journal	The Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
Volume	109
Issue number	25
DOIs	https://doi.org/10.1021/jp0509111
Publication status	Published - 2005

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10.1021/jp0509111

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@article{96cb78dec6a04646aeb0b5308ccde04e,

title = "Second-order M{\o}ller-Plesset evaluation of the bond length alternation of several series of linear oligomers",

abstract = "We investigate, at the second-order M{\o}ller−Plesset level, the bond length alternation of 30 series of increasingly long linear oligomers for a total of more than 250 compounds, polyacetylene, polymethineimine, polyphosphinoborane, polyaminoborane, polyphosphazene, etc., for which, often for the first time, an accurate estimate of the polymeric bond length alternation is given. The variations induced either by chemical substitution of the backbone atoms or conformational modifications are discussed. Only three polymers present a large bond length alternation (>0.03 {\AA}). Systematic basis set effects have been unravelled, i.e., MP2/6-311G(2d) always overshoots the bond length alternation. Best estimates of the bond length alternation are provided for more than a dozen of polymers. ",

author = "Denis Jacquemin and Antoine Femenias and Henry Chermette and Jean-Marie Andr{\'e} and Eric Perp{\`e}te",

note = "Publication code : **RES. ACAD.",

year = "2005",

doi = "10.1021/jp0509111",

language = "English",

volume = "109",

pages = "5734--5741",

journal = "The Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory",

issn = "1089-5639",

publisher = "American Chemical Society",

number = "25",

}

Second-order Møller-Plesset evaluation of the bond length alternation of several series of linear oligomers. / Jacquemin, Denis; Femenias, Antoine; Chermette, Henry et al.
In: The Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, Vol. 109, No. 25, 2005, p. 5734-5741.

Research output: Contribution to journal › Article

TY - JOUR

T1 - Second-order Møller-Plesset evaluation of the bond length alternation of several series of linear oligomers

AU - Jacquemin, Denis

AU - Femenias, Antoine

AU - Chermette, Henry

AU - André, Jean-Marie

AU - Perpète, Eric

N1 - Publication code : **RES. ACAD.

PY - 2005

Y1 - 2005

N2 - We investigate, at the second-order Møller−Plesset level, the bond length alternation of 30 series of increasingly long linear oligomers for a total of more than 250 compounds, polyacetylene, polymethineimine, polyphosphinoborane, polyaminoborane, polyphosphazene, etc., for which, often for the first time, an accurate estimate of the polymeric bond length alternation is given. The variations induced either by chemical substitution of the backbone atoms or conformational modifications are discussed. Only three polymers present a large bond length alternation (>0.03 Å). Systematic basis set effects have been unravelled, i.e., MP2/6-311G(2d) always overshoots the bond length alternation. Best estimates of the bond length alternation are provided for more than a dozen of polymers.

AB - We investigate, at the second-order Møller−Plesset level, the bond length alternation of 30 series of increasingly long linear oligomers for a total of more than 250 compounds, polyacetylene, polymethineimine, polyphosphinoborane, polyaminoborane, polyphosphazene, etc., for which, often for the first time, an accurate estimate of the polymeric bond length alternation is given. The variations induced either by chemical substitution of the backbone atoms or conformational modifications are discussed. Only three polymers present a large bond length alternation (>0.03 Å). Systematic basis set effects have been unravelled, i.e., MP2/6-311G(2d) always overshoots the bond length alternation. Best estimates of the bond length alternation are provided for more than a dozen of polymers.

U2 - 10.1021/jp0509111

DO - 10.1021/jp0509111

M3 - Article

SN - 1089-5639

VL - 109

SP - 5734

EP - 5741

JO - The Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory

JF - The Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory

IS - 25

ER -

Second-order Møller-Plesset evaluation of the bond length alternation of several series of linear oligomers

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