# Theoretically designed M@diaza[2.2.2]cryptand complexes: the role of non-covalent interactions in promoting NLO properties of organic electrides

https://mdr.nims.go.jp/datasets/cdde527f-626e-4bdb-a42d-4ffb110e625e

## File

- [Theoretically designed M diaza 2.2.2 cryptand complexes the role of non-covalent interactions in promoting NLO properties of organic electrides.pdf](https://mdr.nims.go.jp/filesets/cc40f3c5-3264-454b-b592-09efdf53549f/download) ([Detail](https://mdr.nims.go.jp/filesets/cc40f3c5-3264-454b-b592-09efdf53549f.md))

## Id

cdde527f-626e-4bdb-a42d-4ffb110e625e

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-06-03T05:14:06.455225Z

## Updated at

2024-06-03T07:30:17.228823Z

## Published at

2024-06-03T07:30:17.325863Z

## Doi

https://doi.org/10.48505/nims.4528

## First published url

https://doi.org/10.1080/14686996.2024.2357064

## Date published

2024-12-31

## Recorded date published

2024-12-31

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: 'Theoretically designed M@diaza[2.2.2]cryptand complexes: the role of non-covalent
    interactions in promoting NLO properties of organic electrides'
  title_type: original
  lang: en

## Description

- description: Organic excess electron compounds with significant nonlinear optical
    (NLO) properties are widely employed in optoelectronic applications. Herein, single-alkali
    metals with diaza[2.2.2] cryptand (M@crypt,M=Li, Na, and K) are investigated for
    optoelectronic and NLO properties by using the density functional theory. Thermodynamic
    and kinetic stabilities of present complexes are computed through interaction
    energy (Eint) and ab-initio molecular dynamic (AIMD) simulations. M@crypt complexes
    carry excess electrons and mimic molecular electrides. Quantum theory of atoms
    in molecules (QTAIM) analysis and reduced density gradient (RDG) spectra demonstrate
    the roles of the weak van der Waals (vdW) interactions between metal and complexant.
    The remarkable hyperpolarizability (βo) value up to 1.41 × 106 au may be credited
    to the presence of loosely bound excess electrons. The hyper Rayleigh scattering
    hyperpolarizability (βHRS) is recorded up to 1.31 × 106 au for the K@crypt. Furthermore,
    frequency-dependent first-order and second-order hyperpolarizability is more prominent
    at the applied frequency of ω = 0.042823 au. The electron localizing function
    (ELF) and localized orbital locator (LOL) analysis further disclose the nature
    of interaction between alkali metal and complexant. The TD-DFT method is adopted
    to get excited state parameters and absorbance properties. An electron density
    difference map (EDDM) is exploited to evaluate the orbital contributions in excited
    states. Hence, the studied electride may become a promising candidate for NLO
    materials. We anticipate that the present work will provide insight into further
    development of molecular electride for optoelectronic applications.
  description_type: abstract
  lang: en

## Creator

- name: Atazaz Ahsin
  role: author
  organization: Toyota Central R&D Labs. Inc
- name: Aamna Qamar
  role: author
- name: Qing Lu
  role: author
  organization: Chinese Academy of Sciences
  department: Beijing National Laboratory for Molecular Sciences
- name: Wensheng Bian
  role: author
  organization: Chinese Academy of Sciences
  department: Beijing National Laboratory for Molecular Sciences

## Contact agent



## Publisher

organization: Taylor & Francis

## Managing organization



## Keyword

- subject: Electrides
  schema: not_defined
- subject: Excess electrons
  schema: not_defined
- subject: Optoelectronic
  schema: not_defined
- subject: Molecular dynamics
  schema: not_defined
- subject: DFT
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Science and Technology of Advanced Materials
  issn: '14686996'
  volume: '25'
  article_number: '2357064'

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## Chemical composition



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## Fileset

- id: cc40f3c5-3264-454b-b592-09efdf53549f
  filename: Theoretically designed M diaza 2.2.2 cryptand complexes the role of non-covalent
    interactions in promoting NLO properties of organic electrides.pdf
  content_type: application/pdf
  size: 4117130
  md5: fb92928d7f4627dfaaaf7fda8d5bbbba

## Thumbnail

fileset_id: cc40f3c5-3264-454b-b592-09efdf53549f
filename: Theoretically designed M diaza 2.2.2 cryptand complexes the role of non-covalent
  interactions in promoting NLO properties of organic electrides.pdf