Potassium iodide cluster based superhalogens and superalkalis: Theoretical calculations and experimental confirmation

Hou, Gao‐Lei; Wang, Xue‐Bin

doi:10.1016/j.cplett.2020.137094

Cited by 6 publications

(2 citation statements)

References 43 publications

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“…In view of the great importance of superalkalis in chemistry, various superalkalis have been theoretically (Tong et al, 2009;Tong et al, 2011, Tong et al, 2012a,Tong et al, 2012bHou et al, 2013;Liu et al, 2014;Sun et al, 2013;Sun et al, 2016a;Giri et al, 2016;Zhao et al, 2017;Sun et al, 2018b;Park and Meloni, 2018;Tkachenko et al, 2019;Sikorska and Gaston, 2020) and experimentally (Lievens et al, 1999;Yokoyama et al, 2000Yokoyama et al, , 2001Hou and Wang, 2020) characterized in the past decades. To date, conventional mononuclear ML k+1 superalkalis have been expanded to dinuclear (Tong et al, 2009;Tong et al, 2011) and polynuclear (Tong et al, 2012a;Tong et al, 2012b;Liu et al, 2014) superalkalis, aromatic superalkalis (Sun et al, 2013), Zintl-ion-based superalkalis (Giri et al, 2016;Sun et al, 2018b), hyperalkalis (Sun et al, 2016a), alkali-metal complexes (Tkachenko et al, 2019), and so on.…”

Section: Introductionmentioning

confidence: 99%

Designing Special Nonmetallic Superalkalis Based on a Cage-like Adamanzane Complexant

Pan

et al. 2022

Front. Chem.

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In this study, to examine the possibility of using cage-like complexants to design nonmetallic superalkalis, a series of X@36adz (X = H, B, C, N, O, F, and Si) complexes have been constructed and investigated by embedding nonmetallic atoms into the 36adamanzane (36adz) complexant. Although X atoms possess very high ionization energies, these resulting X@36adz complexes possess low adiabatic ionization energies (AIEs) of 0.78–5.28 eV. In particular, the adiabatic ionization energies (AIEs) of X@36adz (X = H, B, C, N, and Si) are even lower than the ionization energy (3.89 eV) of Cs atoms, and thus, can be classified as novel nonmetallic superalkalis. Moreover, due to the existence of diffuse excess electrons in B@36adz, this complex not only possesses pretty low AIE of 2.16 eV but also exhibits a remarkably large first hyperpolarizability (β0) of 1.35 × 106 au, indicating that it can also be considered as a new kind of nonlinear optical molecule. As a result, this study provides an effective approach to achieve new metal-free species with an excellent reducing capability by utilizing the cage-like organic complexants as building blocks.

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Section: Introductionmentioning

confidence: 99%

Designing Special Nonmetallic Superalkalis Based on a Cage-like Adamanzane Complexant

Pan

et al. 2022

Front. Chem.

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“…Four different complexes of superhalogen (BCl 4 ) and superalkali (NLi 4 ) doped GCN were investigated through density functional theory (DFT). [42][43][44] This study focused on the NLO response, electronic and molecular structure.…”

Section: Introductionmentioning

confidence: 99%