Toward First-Principles Design of Organic Nonlinear
Optical Materials: Crystal Structure Prediction and Halogen Bonding Impact on Hyperpolarizabilities of
2‑Iodo-3-hydroxypyridine
posted on 2018-08-01, 12:04authored byIrina
D. Yushina, Artëm E. Masunov, Diana Lopez, Alexander A. Dyakov, Ekaterina V. Bartashevich
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.