Toward First-Principles Design Of Organic Nonlinear Optical Materials: Crystal Structure Prediction And Halogen Bonding Impact On Hyperpolarizabilities Of 2-Iodo-3-Hydroxypyridine

Abstract

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.

Publication Date

9-5-2018

Publication Title

Crystal Growth and Design

Volume

18

Issue

9

Number of Pages

5069-5079

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1021/acs.cgd.8b00529

Socpus ID

85052851660 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/85052851660

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