Influence of phenolic hydroxyl groups on second-order optical nonlinearity at an example of 2,4-and 3,4-dihydroxyl hydrazone isomorphic crystals

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We investigate the crystal structure and physical properties of 2,4- and 3,4-dihydroxybenzaldehyde-4-nitrophenylhydrazone (DHNPH) isomer crystals to understand the relation between molecular ordering with noncovalent interactions based on phenolic OH groups. The microscopic and macroscopic optical nonlinearities of 2,4- and 3,4-DHNPH crystals are investigated experimentally and theoretically by using density functional theory calculations. Although the two isomer crystals possess a very similar molecular orientation based on a similar supramolecular synthon, 2,4-DHNPH exhibits a 1.7 times larger powder second harmonic generation efficiency than 3,4-DHNPH, which is attributed to their different intermolecular interactions involving phenolic OH groups. We show that the microscopic nonlinearity of the DHNPH molecules is particularly sensitive to variations in phenolic OH characteristics such as the orientation and intermolecular interactions.
Publisher
AMER INST PHYSICS
Issue Date
2009-04
Language
English
Article Type
Article
Keywords

MOLECULAR-CRYSTALS; HYDROGEN-BOND; 4-NITROPHENYLHYDRAZONES; DERIVATIVES; MORPHOLOGY; DESIGN

Citation

JOURNAL OF CHEMICAL PHYSICS, v.130, no.13

ISSN
0021-9606
DOI
10.1063/1.3100478
URI
http://hdl.handle.net/10203/98075
Appears in Collection
CH-Journal Papers(저널논문)
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