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Designing of azacryptand based alkaline earthides with record enhancement in nonlinear optical response.

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Title: Designing of azacryptand based alkaline earthides with record enhancement in nonlinear optical response.
Authors: Alarfaji, Saleh S.1 (AUTHOR) ssalarvagi@kku.edu.sa, Mehmood, Rana Farhat2 (AUTHOR) farhat.mehmood@ue.edu.pk, Hussain, Riaz2 (AUTHOR) riaz.hussain@ue.edu.pk, Younas, Nimrah2 (AUTHOR) younasnimrah@gmail.com, Hussain, Jabir3 (AUTHOR) chemistjabir@gmail.com, Tariq, Sarah2 (AUTHOR) sarahtariq4525@gmail.com, Hussain, Ajaz4 (AUTHOR) drajazhussain@bzu.edu.pk, Ayub, Khurshid5 (AUTHOR) khurshid@cuiatd.edu.pk
Source: Structural Chemistry. Jun2026, Vol. 37 Issue 3, p1409-1425. 17p.
Subjects: Alkaline earth metals, Nonlinear optical materials, Density functional theory, Optical susceptibility, Cryptands, Alkaline earth compounds, Nonlinear optics
Abstract: In this work, a density functional theory (DFT) investigation is employed to design and explore a novel series of alkaline earthides by using azacryptand (complexant). Nine complexes are designed by intercalating alkaline earth metals (AEMs) inside and outside the complexant respectively e.g., M+(azacryptand)M− (where M+ and M− are Be, Mg, Ca). All the DFT calculations are performed by using ωB97X-D functional along with 6-31G + (d,p) basis set. The studied complexes have high thermodynamic stability, as verified by their highly negative interaction energies (-23.54 to -49.13 kcal mol−1). Moreover, earthides nature of complexes is validated through natural bond orbital (NBO), molecular electrostatic potential (MEP), frontier molecular orbital (FMO) and partial density of state (PDOS) spectra analysis, showing negative charge, excess electrons and position of HOMO (highest occupied molecular orbital) over outer AEMs. A remarkable first hyperpolarizability (βo) upto 5.01 × 104 au is recorded for studied complexes, highlighting the importance of larger acceptor metals in enhancing nonlinear responses. Moreover, two level model analysis is also carried to get comprehensive picture of controlling factor of hyperpolarizability. The absorption spectra are analyzed in the gas phase using the time dependent-DFT approach, indicates that all complexes except Be+(azacryptand)Mg− are transparent in UV region. In addition, the application of an external electric field (+ 0.001 a.u.) led to a further decrease in band gaps and significant enhancement of hyperpolarizability e.g., βo increases from 5.01 × 104 au o 6.72 × 104 au for Ca+(azacryptand)Ca−. These results demonstrated that azacryptand-based alkaline earthides are promising candidates for NLO materials. [ABSTRACT FROM AUTHOR]
Copyright of Structural Chemistry is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Designing of azacryptand based alkaline earthides with record enhancement in nonlinear optical response.
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  Data: <searchLink fieldCode="AR" term="%22Alarfaji%2C+Saleh+S%2E%22">Alarfaji, Saleh S.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> ssalarvagi@kku.edu.sa</i><br /><searchLink fieldCode="AR" term="%22Mehmood%2C+Rana+Farhat%22">Mehmood, Rana Farhat</searchLink><relatesTo>2</relatesTo> (AUTHOR)<i> farhat.mehmood@ue.edu.pk</i><br /><searchLink fieldCode="AR" term="%22Hussain%2C+Riaz%22">Hussain, Riaz</searchLink><relatesTo>2</relatesTo> (AUTHOR)<i> riaz.hussain@ue.edu.pk</i><br /><searchLink fieldCode="AR" term="%22Younas%2C+Nimrah%22">Younas, Nimrah</searchLink><relatesTo>2</relatesTo> (AUTHOR)<i> younasnimrah@gmail.com</i><br /><searchLink fieldCode="AR" term="%22Hussain%2C+Jabir%22">Hussain, Jabir</searchLink><relatesTo>3</relatesTo> (AUTHOR)<i> chemistjabir@gmail.com</i><br /><searchLink fieldCode="AR" term="%22Tariq%2C+Sarah%22">Tariq, Sarah</searchLink><relatesTo>2</relatesTo> (AUTHOR)<i> sarahtariq4525@gmail.com</i><br /><searchLink fieldCode="AR" term="%22Hussain%2C+Ajaz%22">Hussain, Ajaz</searchLink><relatesTo>4</relatesTo> (AUTHOR)<i> drajazhussain@bzu.edu.pk</i><br /><searchLink fieldCode="AR" term="%22Ayub%2C+Khurshid%22">Ayub, Khurshid</searchLink><relatesTo>5</relatesTo> (AUTHOR)<i> khurshid@cuiatd.edu.pk</i>
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  Data: <searchLink fieldCode="JN" term="%22Structural+Chemistry%22">Structural Chemistry</searchLink>. Jun2026, Vol. 37 Issue 3, p1409-1425. 17p.
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  Data: <searchLink fieldCode="DE" term="%22Alkaline+earth+metals%22">Alkaline earth metals</searchLink><br /><searchLink fieldCode="DE" term="%22Nonlinear+optical+materials%22">Nonlinear optical materials</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Optical+susceptibility%22">Optical susceptibility</searchLink><br /><searchLink fieldCode="DE" term="%22Cryptands%22">Cryptands</searchLink><br /><searchLink fieldCode="DE" term="%22Alkaline+earth+compounds%22">Alkaline earth compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Nonlinear+optics%22">Nonlinear optics</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: In this work, a density functional theory (DFT) investigation is employed to design and explore a novel series of alkaline earthides by using azacryptand (complexant). Nine complexes are designed by intercalating alkaline earth metals (AEMs) inside and outside the complexant respectively e.g., M+(azacryptand)M− (where M+ and M− are Be, Mg, Ca). All the DFT calculations are performed by using ωB97X-D functional along with 6-31G + (d,p) basis set. The studied complexes have high thermodynamic stability, as verified by their highly negative interaction energies (-23.54 to -49.13 kcal mol−1). Moreover, earthides nature of complexes is validated through natural bond orbital (NBO), molecular electrostatic potential (MEP), frontier molecular orbital (FMO) and partial density of state (PDOS) spectra analysis, showing negative charge, excess electrons and position of HOMO (highest occupied molecular orbital) over outer AEMs. A remarkable first hyperpolarizability (βo) upto 5.01 × 104 au is recorded for studied complexes, highlighting the importance of larger acceptor metals in enhancing nonlinear responses. Moreover, two level model analysis is also carried to get comprehensive picture of controlling factor of hyperpolarizability. The absorption spectra are analyzed in the gas phase using the time dependent-DFT approach, indicates that all complexes except Be+(azacryptand)Mg− are transparent in UV region. In addition, the application of an external electric field (+ 0.001 a.u.) led to a further decrease in band gaps and significant enhancement of hyperpolarizability e.g., βo increases from 5.01 × 104 au o 6.72 × 104 au for Ca+(azacryptand)Ca−. These results demonstrated that azacryptand-based alkaline earthides are promising candidates for NLO materials. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
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  Data: <i>Copyright of Structural Chemistry is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1007/s11224-025-02630-3
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      – Code: eng
        Text: English
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        PageCount: 17
        StartPage: 1409
    Subjects:
      – SubjectFull: Alkaline earth metals
        Type: general
      – SubjectFull: Nonlinear optical materials
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      – SubjectFull: Density functional theory
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      – SubjectFull: Optical susceptibility
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      – SubjectFull: Cryptands
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      – SubjectFull: Alkaline earth compounds
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      – SubjectFull: Nonlinear optics
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              Text: Jun2026
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              Y: 2026
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