DOI: 10.1063/1.474892. <i>Ab initio</i> static polarizability and first hyperpolarizability of model polymethineimine chains. II. Effects of conformation and of substitution by donor/acceptor end groups

Ab initio static polarizability and first hyperpolarizability of model polymethineimine chains. II. Effects of conformation and of substitution by donor/acceptor end groups

10.1063/1.474892

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

An ab initio coupled Hartree–Fock study has been carried out on polymethineimine (PMI) oligomers with an increasing number of unit cells (up to N=20) to determine the effect of conformational differences, and of end-capping by a strong donor-acceptor pair, on the static electronic longitudinal polarizability (αL) and first hyperpolarizability (βL). For the unsubstituted polymer the differences in βL per unit cell among the four conformations examined—trans-transoı̈d (TT), cis-transoı̈d (CT), trans-cisoı̈d (TC) and helical (HEL)—are large. βL/N is positive for the CT polymer, in contrast with the other conformers and with μL/N, which is negative in all cases. The TC polymer has the largest |βL|/N despite having a relatively small αL/N. Substitution of a strong acceptor (NO2) at the carbon end of an oligomer and a strong donor (NH2) at the nitrogen end results in a large increase of βL/N for small/medium N. In the case of the TT and, particularly, the CT conformer this leads to a maximum in |βL|/N vs N at N=4–6, which is substantially greater in magnitude than the one at N=∞. The latter is unaffected by substitution. We compare the [βL(N)/N]max obtained at intermediate N for substituted PMI chains with those calculated for linear polyenes and other π-conjugated oligomers. The shape of all the βL/N vs N curves obtained is fit to a function which yields parameters characterizing the delocalization along the backbone, the unit cell asymmetry, and the asymmetry of the chain ends.

Bibliography

Jacquemin, D., Champagne, B., & Kirtman, B. (1997). Ab initio static polarizability and first hyperpolarizability of model polymethineimine chains. II. Effects of conformation and of substitution by donor/acceptor end groups. The Journal of Chemical Physics, 107(13), 5076â5087.

Authors 3

Denis Jacquemin (first)
Benoı̂t Champagne (additional)
Bernard Kirtman (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:25 a.m.)
Deposited	1 year, 7 months ago (Feb. 5, 2024, 6:21 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 4:03 p.m.)
Issued	27 years, 11 months ago (Oct. 1, 1997)
Published	27 years, 11 months ago (Oct. 1, 1997)
Published Print	27 years, 11 months ago (Oct. 1, 1997)

Funders 0

None

BibTeX

@article{Jacquemin_1997, title={Ab initio static polarizability and first hyperpolarizability of model polymethineimine chains. II. Effects of conformation and of substitution by donor/acceptor end groups}, volume={107}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.474892}, DOI={10.1063/1.474892}, number={13}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Jacquemin, Denis and Champagne, Benoı̂t and Kirtman, Bernard}, year={1997}, month=oct, pages={5076–5087} }

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  "abstract": "<jats:p>An ab initio coupled Hartree\u2013Fock study has been carried out on polymethineimine (PMI) oligomers with an increasing number of unit cells (up to N=20) to determine the effect of conformational differences, and of end-capping by a strong donor-acceptor pair, on the static electronic longitudinal polarizability (\u03b1L) and first hyperpolarizability (\u03b2L). For the unsubstituted polymer the differences in \u03b2L per unit cell among the four conformations examined\u2014trans-transo\u0131\u0308d (TT), cis-transo\u0131\u0308d (CT), trans-ciso\u0131\u0308d (TC) and helical (HEL)\u2014are large. \u03b2L/N is positive for the CT polymer, in contrast with the other conformers and with \u03bcL/N, which is negative in all cases. The TC polymer has the largest |\u03b2L|/N despite having a relatively small \u03b1L/N. Substitution of a strong acceptor (NO2) at the carbon end of an oligomer and a strong donor (NH2) at the nitrogen end results in a large increase of \u03b2L/N for small/medium N. In the case of the TT and, particularly, the CT conformer this leads to a maximum in |\u03b2L|/N vs N at N=4\u20136, which is substantially greater in magnitude than the one at N=\u221e. The latter is unaffected by substitution. We compare the [\u03b2L(N)/N]max obtained at intermediate N for substituted PMI chains with those calculated for linear polyenes and other \u03c0-conjugated oligomers. The shape of all the \u03b2L/N vs N curves obtained is fit to a function which yields parameters characterizing the delocalization along the backbone, the unit cell asymmetry, and the asymmetry of the chain ends.</jats:p>",
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