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Theoretical study of geometrical and nonlinear optical properties of pyridinum N-phenolate betaine dyes

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Abstract

This paper presents an ab initio quantum chemical investigation of the geometrical structures and the non-linear optical properties (NLO) of three structural isomers of pyridinium N-phenolate betaine dye. The ground state geometrical parameters and the first-order hyperpolarizabilities were calculated using the Hartree-Fock (HF) as well as the second-order perturbation Møller-Pleset (MP2) method with the 6–31G, 6–31G(d), 6–31G(d,p), 6–31+G(d), 6–31++G(d,p), 6–311+G(d), aug-cc-PVDZ and the recently developed Z3PolX basis sets. Moreover, the first-order hyperpolarizability was calculated at the coupled cluster singles and doubles (CCSD/6–31+G(d)) level of theory. The analysis of the results of calculations for the investigated isomers indicates that there are important differences in their NLO activities. Additionally, it was shown that Z3PolX basis set works reasonable well for betaine dyes.

The molecules investigated in the present study. (Figure prepared using Mercury 1.5.)

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Acknowledgements

Calculations were carried out using resources at Wroclaw (WCSS), Poznań (PCSS) and Mississippi Center for Supercomputing Research (MCSR). The authors would like to thank Wroclaw University of Technology for support.

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  1. Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, Wybrzeże Wyspiańskiego 27, Wrocław, Poland

    Wawrzyniec Niewodniczański & Wojciech Bartkowiak

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  1. Wawrzyniec Niewodniczański
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  2. Wojciech Bartkowiak
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Correspondence to Wawrzyniec Niewodniczański.

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Niewodniczański, W., Bartkowiak, W. Theoretical study of geometrical and nonlinear optical properties of pyridinum N-phenolate betaine dyes. J Mol Model 13, 793–800 (2007). https://doi.org/10.1007/s00894-007-0198-3

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  • DOI: https://doi.org/10.1007/s00894-007-0198-3

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