Structure-property relationship in organometallic compounds regarding SHG

Jürgen Heck; Marc H. Prosenc; Timo Meyer-Friedrichsen; Jan Holtmann; Edyta Walczuk; Markus Dede; Tony Farrell; Anthony R. Manning; Hans Georg Kuball; Graziano Archetti; Yan Hua Wang; Kai Liu; Yi Luo

doi:10.1117/12.736166

Structure-property relationship in organometallic compounds regarding SHG

Jürgen Heck^*, Marc H. Prosenc, Timo Meyer-Friedrichsen, Jan Holtmann, Edyta Walczuk, Markus Dede, Tony Farrell, Anthony R. Manning, Hans Georg Kuball, Graziano Archetti, Yan Hua Wang, Kai Liu, Yi Luo

^*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

2 Citations (Scopus)

Abstract

Structure-property relationships based on experimental as well as theoretical results will be elucidated. For this purpose different dipolar organometallic compounds were synthesized and characterized. The alteration of the donor and acceptor termini in mono- and dinuclear sesquifulvalene complexes results in spectroscopic and even structural modifications. The structural and ¹H NMR spectroscopic changes correlate with the experimentally obtained first hyperpolarizability. The potent electron-donating (D) group [(CpFeCO)₂(μ-CO)(μ-C=CH-)] is combined with different electron-accepting units (A), yielding the push-pull complexes [(CpFeCO) ₂(μ-CO)(μ-C=CH-CH=A)]. The extent of electron derealization within the π-bridge connecting the donor D and the acceptor A can be monitored by means of ¹H NMR spectroscopy. A correlation between the ³J(H_β-H_γ) coupling constants and the first hyperpolarizability is found, which very much resembles the dependence of the first hyperpolarizability on the bond length alternation. In order to elucidate the dependence of the NLO response on the conformation of triply branched NLOphores, a new series of dendritic D-π-A structures has been synthesized. A combined approach of experiments and computational predictions was applied both on the dendrimers and on the corresponding single-strand chromophores. These results demonstrate that theoretical calculations are able to reproduce experimental results and show the tendency of the effects due to structural changes.

Original language	English
Title of host publication	Linear and Nonlinear Optics of Organic Materials VII
DOIs	https://doi.org/10.1117/12.736166
Publication status	Published - 2007
Externally published	Yes
Event	Linear and Nonlinear Optics of Organic Materials VII - San Diego, CA, United States Duration: 28 Aug 2007 → 30 Aug 2007

Publication series

Name	Proceedings of SPIE - The International Society for Optical Engineering
Volume	6653
ISSN (Print)	0277-786X

Conference

Conference	Linear and Nonlinear Optics of Organic Materials VII
Country/Territory	United States
City	San Diego, CA
Period	28/08/07 → 30/08/07

Keywords

Dendritic NLOphores
Diiron complexes
Electro-optical absorption measurements
Hyper-Rayleigh scattering
Ruthenium
Second harmonic generation
Sesquifulvalene complexes
X-ray structure determination

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10.1117/12.736166

Cite this

Heck, J., Prosenc, M. H., Meyer-Friedrichsen, T., Holtmann, J., Walczuk, E., Dede, M., Farrell, T., Manning, A. R., Kuball, H. G., Archetti, G., Wang, Y. H., Liu, K., & Luo, Y. (2007). Structure-property relationship in organometallic compounds regarding SHG. In Linear and Nonlinear Optics of Organic Materials VII Article 66530R (Proceedings of SPIE - The International Society for Optical Engineering; Vol. 6653). https://doi.org/10.1117/12.736166

@inproceedings{e96b95194b99423eafc5c2cdbcfed0b1,

title = "Structure-property relationship in organometallic compounds regarding SHG",

abstract = "Structure-property relationships based on experimental as well as theoretical results will be elucidated. For this purpose different dipolar organometallic compounds were synthesized and characterized. The alteration of the donor and acceptor termini in mono- and dinuclear sesquifulvalene complexes results in spectroscopic and even structural modifications. The structural and 1H NMR spectroscopic changes correlate with the experimentally obtained first hyperpolarizability. The potent electron-donating (D) group [(CpFeCO)2(μ-CO)(μ-C=CH-)] is combined with different electron-accepting units (A), yielding the push-pull complexes [(CpFeCO) 2(μ-CO)(μ-C=CH-CH=A)]. The extent of electron derealization within the π-bridge connecting the donor D and the acceptor A can be monitored by means of 1H NMR spectroscopy. A correlation between the 3J(Hβ-Hγ) coupling constants and the first hyperpolarizability is found, which very much resembles the dependence of the first hyperpolarizability on the bond length alternation. In order to elucidate the dependence of the NLO response on the conformation of triply branched NLOphores, a new series of dendritic D-π-A structures has been synthesized. A combined approach of experiments and computational predictions was applied both on the dendrimers and on the corresponding single-strand chromophores. These results demonstrate that theoretical calculations are able to reproduce experimental results and show the tendency of the effects due to structural changes.",

keywords = "Dendritic NLOphores, Diiron complexes, Electro-optical absorption measurements, Hyper-Rayleigh scattering, Ruthenium, Second harmonic generation, Sesquifulvalene complexes, X-ray structure determination",

author = "J{\"u}rgen Heck and Prosenc, {Marc H.} and Timo Meyer-Friedrichsen and Jan Holtmann and Edyta Walczuk and Markus Dede and Tony Farrell and Manning, {Anthony R.} and Kuball, {Hans Georg} and Graziano Archetti and Wang, {Yan Hua} and Kai Liu and Yi Luo",

year = "2007",

doi = "10.1117/12.736166",

language = "English",

isbn = "9780819468017",

series = "Proceedings of SPIE - The International Society for Optical Engineering",

booktitle = "Linear and Nonlinear Optics of Organic Materials VII",

note = "Linear and Nonlinear Optics of Organic Materials VII ; Conference date: 28-08-2007 Through 30-08-2007",

}

Heck, J, Prosenc, MH, Meyer-Friedrichsen, T, Holtmann, J, Walczuk, E, Dede, M, Farrell, T, Manning, AR, Kuball, HG, Archetti, G, Wang, YH, Liu, K & Luo, Y 2007, Structure-property relationship in organometallic compounds regarding SHG. in Linear and Nonlinear Optics of Organic Materials VII., 66530R, Proceedings of SPIE - The International Society for Optical Engineering, vol. 6653, Linear and Nonlinear Optics of Organic Materials VII, San Diego, CA, United States, 28/08/07. https://doi.org/10.1117/12.736166

Structure-property relationship in organometallic compounds regarding SHG. / Heck, Jürgen; Prosenc, Marc H.; Meyer-Friedrichsen, Timo et al.
Linear and Nonlinear Optics of Organic Materials VII. 2007. 66530R (Proceedings of SPIE - The International Society for Optical Engineering; Vol. 6653).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

TY - GEN

T1 - Structure-property relationship in organometallic compounds regarding SHG

AU - Heck, Jürgen

AU - Prosenc, Marc H.

AU - Meyer-Friedrichsen, Timo

AU - Holtmann, Jan

AU - Walczuk, Edyta

AU - Dede, Markus

AU - Farrell, Tony

AU - Manning, Anthony R.

AU - Kuball, Hans Georg

AU - Archetti, Graziano

AU - Wang, Yan Hua

AU - Liu, Kai

AU - Luo, Yi

PY - 2007

Y1 - 2007

N2 - Structure-property relationships based on experimental as well as theoretical results will be elucidated. For this purpose different dipolar organometallic compounds were synthesized and characterized. The alteration of the donor and acceptor termini in mono- and dinuclear sesquifulvalene complexes results in spectroscopic and even structural modifications. The structural and 1H NMR spectroscopic changes correlate with the experimentally obtained first hyperpolarizability. The potent electron-donating (D) group [(CpFeCO)2(μ-CO)(μ-C=CH-)] is combined with different electron-accepting units (A), yielding the push-pull complexes [(CpFeCO) 2(μ-CO)(μ-C=CH-CH=A)]. The extent of electron derealization within the π-bridge connecting the donor D and the acceptor A can be monitored by means of 1H NMR spectroscopy. A correlation between the 3J(Hβ-Hγ) coupling constants and the first hyperpolarizability is found, which very much resembles the dependence of the first hyperpolarizability on the bond length alternation. In order to elucidate the dependence of the NLO response on the conformation of triply branched NLOphores, a new series of dendritic D-π-A structures has been synthesized. A combined approach of experiments and computational predictions was applied both on the dendrimers and on the corresponding single-strand chromophores. These results demonstrate that theoretical calculations are able to reproduce experimental results and show the tendency of the effects due to structural changes.

AB - Structure-property relationships based on experimental as well as theoretical results will be elucidated. For this purpose different dipolar organometallic compounds were synthesized and characterized. The alteration of the donor and acceptor termini in mono- and dinuclear sesquifulvalene complexes results in spectroscopic and even structural modifications. The structural and 1H NMR spectroscopic changes correlate with the experimentally obtained first hyperpolarizability. The potent electron-donating (D) group [(CpFeCO)2(μ-CO)(μ-C=CH-)] is combined with different electron-accepting units (A), yielding the push-pull complexes [(CpFeCO) 2(μ-CO)(μ-C=CH-CH=A)]. The extent of electron derealization within the π-bridge connecting the donor D and the acceptor A can be monitored by means of 1H NMR spectroscopy. A correlation between the 3J(Hβ-Hγ) coupling constants and the first hyperpolarizability is found, which very much resembles the dependence of the first hyperpolarizability on the bond length alternation. In order to elucidate the dependence of the NLO response on the conformation of triply branched NLOphores, a new series of dendritic D-π-A structures has been synthesized. A combined approach of experiments and computational predictions was applied both on the dendrimers and on the corresponding single-strand chromophores. These results demonstrate that theoretical calculations are able to reproduce experimental results and show the tendency of the effects due to structural changes.

KW - Dendritic NLOphores

KW - Diiron complexes

KW - Electro-optical absorption measurements

KW - Hyper-Rayleigh scattering

KW - Ruthenium

KW - Second harmonic generation

KW - Sesquifulvalene complexes

KW - X-ray structure determination

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U2 - 10.1117/12.736166

DO - 10.1117/12.736166

M3 - Conference contribution

AN - SCOPUS:42149156600

SN - 9780819468017

T3 - Proceedings of SPIE - The International Society for Optical Engineering

BT - Linear and Nonlinear Optics of Organic Materials VII

T2 - Linear and Nonlinear Optics of Organic Materials VII

Y2 - 28 August 2007 through 30 August 2007

ER -

Structure-property relationship in organometallic compounds regarding SHG

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