Crucial role of molecular planarity on the second order nonlinear optical property of pyridine based chalcone single crystals

Menezes, Anthoni Praveen; Jayarama, A.; Ng, Seik Weng

doi:10.1016/j.molstruc.2015.02.011

Cited by 30 publications

(8 citation statements)

References 32 publications

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“…Planarity of chalcones is correlated with p conjugation in molecule, being evidenced in the literature, which contributes to their use as potential optical devices. 51 The chalcone compound is crystallized from the P2 1 /c centrosymmetric monoclinic space group with Z ¼ 4, which represents 4 molecules in the unit cell. The nal structural renement data and the main crystallographic parameters are presented in Table 1.…”

Section: Structural Characterizationmentioning

confidence: 99%

Synthesis and structural studies on (E)-3-(2,6-difluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one: a promising nonlinear optical material

et al. 2020

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Section: Structural Characterizationmentioning

confidence: 99%

Synthesis and structural studies on (E)-3-(2,6-difluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one: a promising nonlinear optical material

et al. 2020

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“…[21][22][23][24] It was discovered that various applications with many properties of organic crystals transcend those of the inorganic ones. Studies of basic physics of nonlinear optical phenomena in solids remain extremely important for the field of nonlinear optics and for advances in technological communications.…”

Section: Introductionmentioning

confidence: 99%

Hirshfeld Surfaces and Nonlinear Optics on Two Conformers of a Heterocyclic Chalcone

Custódio¹,

Moreira²,

Valverde³

et al. 2017

J. Braz. Chem. Soc.

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Heterocyclic chalcones have been prominent in the scientific community due to various biological activities reported for these compounds. The structural knowledge of heterocyclic chalcones can help in the understanding of their mechanism of action. The Hirshfeld surfaces were used to study the supramolecular arrangement of two conformers present into asymmetric unit of the heterocyclic chalcone (2E)-3-(4-methylphenyl)-1-(pyridin-3-yl)-prop-2-en-1-one on crystalline state. In addition, the linear polarizability (α), the first hyperpolarizability (β||z), and the second hyperpolarizability (γ) of the conformers were calculated to get a better insight on the linear and nonlinear optical behaviors of these structures in presence of solvent medium, as well as their band-gap energies. The Hirshfeld surfaces confirmed the presence of C−H···N, C−H···O and C−H···C interactions in packaging stabilization. Finally, the 2D fingeprint plot was used to the quantification of contacts and indicated that there are both π···π and C−H···π interactions present in the compound.

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“…Planarity of a molecule is closely related to many molecular properties and thus is a key concept. For example, structural planarity influences mobility and ambipolarity of organic field-effect transistors (OFETs), [1] degree of planarity of a molecule has correlation with its second harmonic generation efficiency, [2] molecular aromaticity and  conjugation are highly dependent of molecular planarity, [3] a strong correlation has been reported between excitation energies and planarity of conjugated oligothiophenes. [4] Despite the importance of molecular planarity, there is still a lack of a simple and universal metric of molecular planarity.…”

Section: Introductionmentioning

confidence: 99%

“…We noted that in literatures, the planarity is usually measured in terms of dihedrals. [1][2][3][4] However, for a general system, how to choose appropriate dihedral(s) to unambiguously measure planarity is a problem. In this article, we will propose two simple, reliable, and universal metrics to characterize molecular planarity, namely molecular planarity parameter (MPP) and span of deviation from plane (SDP).…”

Section: Introductionmentioning

confidence: 99%

Two Simple and Reliable Metrics of Molecular Planarity: Molecular Planarity Parameter (MPP) and Span of Deviation from Plane (SDP)

Tian¹

2021

Preprint

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Planarity is a very important structural character of molecules, which is closely related to many molecular properties. However, there is currently no simple, universal, and robust way to measure molecular planarity. In order to fill this evident gap, we propose two metrics of molecular planarity, namely molecular planarity parameter (MPP) and span of deviation from plane (SDP), to quantitatively characterize planarity of molecules. MPP reflects the overall degree of deviation of the structure from a plane, while SDP represents the span of the structural deviation relative to the fitting plane, respectively, they are complementary to each other. The examples in this article demonstrate that these metrics have strong rationality and practicality. They can not only be used to investigate the planarity of the entire molecule, but can also measure the planarity of local structures, and they can even be employed to study variation of molecular planarity during a dynamic process. In addition, we also proposes a new representation, namely coloring atoms according to their signed deviation distance to the fitting plane. This kind of map allows researchers to intuitively and quickly recognize position of the atoms in the system relative to the fitting plane. It can be seen from the examples that this representation is very useful in graphically exhibiting molecular planarity. The methods proposed in this work have been implemented in our open-source analysis code Multiwfn, which can be freely obtained via http://sobereva.com/multiwfn. The use is very simple and rich file formats are supported as input file.

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Crucial role of molecular planarity on the second order nonlinear optical property of pyridine based chalcone single crystals

Cited by 30 publications

References 32 publications

Synthesis and structural studies on (E)-3-(2,6-difluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one: a promising nonlinear optical material

Synthesis and structural studies on (E)-3-(2,6-difluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one: a promising nonlinear optical material

Hirshfeld Surfaces and Nonlinear Optics on Two Conformers of a Heterocyclic Chalcone

Two Simple and Reliable Metrics of Molecular Planarity: Molecular Planarity Parameter (MPP) and Span of Deviation from Plane (SDP)

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