Toward First-Principles Design of Organic Nonlinear Optical Materials: Crystal Structure Prediction and Halogen Bonding Impact on Hyperpolarizabilities of 2‑Iodo-3-hydroxypyridine

Computational methods can potentially accelerate development of more efficient organic materials for second harmonic generation. Here, we test the method that includes the evolutionary algorithm for predicting crystal structure and prognosis of nonlinear optical properties based on the predicted str...

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Bibliographic Details
Published inCrystal growth & design Vol. 18; no. 9; pp. 5069 - 5079
Main Authors Yushina, Irina D, Masunov, Artëm E, Lopez, Diana, Dyakov, Alexander A, Bartashevich, Ekaterina V
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 05.09.2018
Subjects
Chemistry
Crystallography
MATERIALS SCIENCE
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Summary:Computational methods can potentially accelerate development of more efficient organic materials for second harmonic generation. Here, we test the method that includes the evolutionary algorithm for predicting crystal structure and prognosis of nonlinear optical properties based on the predicted structure. For this test, we selected 2-iodo-3-hydroxypyridine, which exhibits second harmonic generation intensity comparable to that of urea. We performed global minimization of the lattice energy and found the experimental structure when many-body dispersion correction is added to the density functional theory values. We analyzed geometric preferences of the halogen bonding in predicted virtual polymorphs. We also found linear correlation between the lengths of the iodine–iodine halogen bonds and calculated second order susceptibilities.
Bibliography:USDOE
ISSN:1528-7483
1528-7505
DOI:10.1021/acs.cgd.8b00529