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

Yushina Irina D.; Masunov Artem E.; Lopez Diana; Dyakov Alexander A.; Bartashevich Ekaterina V

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

机译：朝着有机非线性光学材料的第一原理设计：晶体结构预测和卤素键对2-Lodo-3-羟基吡啶的高渗透压的影响

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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.

机译：计算方法可能会加速更高效的有机材料的开发，用于二次谐波产生。在这里，我们测试包括基于预测结构预测非线性光学性质的晶体结构和预测的进化算法的方法。对于该测试，我们选择了2-Iodo-3-羟基吡啶，其呈现与尿素相当的二次谐波产生强度。我们对晶格能量进行了全球最小化，发现了当许多身体色散校正被添加到密度泛函理论值时的实验结构。我们分析了预测的虚拟多晶型物中卤素键的几何偏好。我们还发现碘 - 碘卤素键的长度与计算的二阶敏感性之间的线性相关性。

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《Crystal growth & design》 |2018年第9期|共11页
作者
Yushina Irina D.; Masunov Artem E.; Lopez Diana; Dyakov Alexander A.; Bartashevich Ekaterina V;
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作者单位

South Ural State Univ Lenin Pr 76 Chelyabinsk 454080 Russia;

South Ural State Univ Lenin Pr 76 Chelyabinsk 454080 Russia;

Univ Cent Florida NanoSci Technol Ctr Orlando FL 32826 USA;

South Ural State Univ Lenin Pr 76 Chelyabinsk 454080 Russia;

South Ural State Univ Lenin Pr 76 Chelyabinsk 454080 Russia;

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正文语种 eng
中图分类晶体学;
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1. Toward First-Principles Design of Organic Nonlinear Optical Materials: Crystal Structure Prediction and Halogen Bonding Impact on Hyperpolarizabilities of 2-lodo-3-hydroxypyridine [J] . Yushina Irina D., Masunov Artem E., Lopez Diana, Crystal growth & design . 2018,第9期

机译：朝着有机非线性光学材料的第一原理设计：晶体结构预测和卤素键对2-Lodo-3-羟基吡啶的高渗透压的影响
2. Toward First-Principles Design of Organic Nonlinear Optical Materials: Crystal Structure Prediction and Halogen Bonding Impact on Hyperpolarizabilities of 2-lodo-3-hydroxypyridine [J] . Yushina Irina D., Masunov Artem E., Lopez Diana, Crystal growth & design . 2018,第9期

机译：朝着有机非线性光学材料的第一原理设计：晶体结构预测和卤素键对2-Lodo-3-羟基吡啶的高渗透压的影响
3. First-Principles Crystal Engineering of Nonlinear Optical Materials. II. Effect of Halogen Bonds on the Structure and Properties of Triiodobenzenes [J] . Masunov Artem E., Torres Kevin, Dyakov Alexander A., The journal of physical chemistry, C. Nanomaterials and interfaces . 2018,第39期

机译：非线性光学材料的第一原理水晶工程。 II。卤素键对三碘苯结构和性质的影响
4. Various lacunary polyoxometalates: cluster molecule crystals as new designable, inorganic, second-order nonlinear optical materials [C] . Murakami, H., Suzuki, . 2001

机译：各种低聚金属氧酸盐：簇状分子晶体作为新型可设计的无机二阶非线性光学材料
5. Halogen Bonding: a New Supramolecular Entry for Assembling Organic and Hybrid Metal-Organic Materials in Solution and on Surfaces [D] . Shirman, Tanya 2010

机译：卤素键合：在溶液中和表面上组装有机和杂化金属有机材料的超分子新方法
6. From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding [O] . Gabriella Cavallo, Duncan W. Bruce, Giancarlo Terraneo, 2018

机译：从分子到材料：通过卤素键工程化新型离子液晶
7. Molecular Structures and Second-Order Nonlinear Optical Properties of Ionic Organic Crystal Materials [O] . Xiu Liu, Zhou Yang, Dong Wang, 2016

机译：离子有机晶体材料的分子结构和二阶非线性光学性质

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

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