Crystal Structure, Optical Properties of Molecular Crystals 1, 3-propanediol Bis(4-aminobenzoate)

Rui Ting Xue; Wei Song Sun; Si Rong Yu

doi:10.4028/www.scientific.net/AMR.1052.207

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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 1052Crystal Structure, Optical Properties of Molecular...

Crystal Structure, Optical Properties of Molecular Crystals 1, 3-propanediol Bis(4-aminobenzoate)

Abstract:

The crystal structure of 1, 3-propanediol bis (4-aminobenzoate) has been determined by single crystal X-ray diffraction. The UV-vis spectra have been characterized experimentally. The nonlinear optical properties were investigated with the density functional theory method. The calculated first hyperpolarizability values are 7.69×10^-30, 14.22×10^-30 and 26.66×10^-30 esu for the monomer, dimmer and trimer structure of the compound. The results show that the compound has high hyperpolarizability and the hyperpolarizability multipled along with the increasing number of the molecules.

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Periodical:

Advanced Materials Research (Volume 1052)

Pages:

207-211

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.1052.207

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Online since:

October 2014

Authors:

Rui Ting Xue, Wei Song Sun*, Si Rong Yu

Keywords:

1, 3-Propanediol Bis (4-Aminobenzoate), Crystal Structure, Hyperpolarizability

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