First-order hyperpolarizabilities of propellanes: elucidating structure-property relationships.

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ID: 275489
2022
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Ranked #79 of 184 articles by views in Physical chemistry chemical physics : PCCP

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Abstract
Following recent experimental work demonstrating strong nonlinear optical properties, namely second harmonic generation of light, in crystals composed of 16,20-dinitro-(3,4,8,9)-dibenzo-2,7-dioxa-5,10-diaza[4.4.4]propellane molecules [A. Miniewicz, S. Bartkiewicz, E. Wojaczyńska, T. Galica, R. Zaleśny and R. Jakubas, , 2019, , 1255-1262] in this paper we aim to investigate "structure-property" relationships for a series of 16 propellanes presenting a wide palette of substituents with varying electron-accepting/donating capabilities. To that end, we use electronic- and vibrational-structure theories and a recently developed generalized few-state model combined with a range-separated CAM-B3LYP functional to analyze electronic and vibrational contributions to the first hyperpolarizability for the whole series of molecules. The variations in computed properties are large among the studied set of substituents and can reach an order of magnitude. It has been demonstrated that the maximum values of frequency-independent first hyperpolarizability are expected for strong electron-accepting NO substituents, but only at the preferred position with respect to the electronegative oxygen atom in the 1,4-oxazine moiety. This holds for electronic as well as vibrational counterparts.
Reference Key
krajewski2022firstorderphysical Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Krajewski, Bartosz;Rajput, Swati Singh;Chołuj, Marta;Wojaczyńska, Elżbieta;Miniewicz, Andrzej;Alam, Md Mehboob;Zaleśny, Robert;
Journal Physical chemistry chemical physics : PCCP
Year 2022
DOI
10.1039/d2cp00381c
URL
Keywords
synthesis structure-activity relationships inhibitory activity macrocyclization pim-1 kinase

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