Density Functional Study of Methane Interaction with Alkali and Alkaline-Earth Metal Cations in Zeolites

Langmuir ◽  
1998 ◽  
Vol 14 (19) ◽  
pp. 5559-5567 ◽  
Author(s):  
Anna Maria Ferrari ◽  
Konstantin M. Neyman ◽  
Silvia Huber ◽  
Helmut Knözinger ◽  
Notker Rösch
Keyword(s):  
Density Functional ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Metal Cations ◽  
Functional Study ◽  
Alkaline Earth Metal ◽  
Density Functional Study

Regulating the NLO response of anthraquinone-supported thiourea-linked crown ether macrocycle by introducing metal cations: A DFT study

2020 ◽  
Vol 19 (05) ◽  
pp. 2050017
Author(s):  
Yao Yao ◽  
Jin-Ting Ye ◽  
Xiang Li ◽  
Yuan Zhang ◽  
Si-Nan Zhu ◽  
...  
Keyword(s):  
Density Functional ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Metal Cations ◽  
Alkaline Earth Metal ◽  
Functional Theory ◽  
Nlo Properties ◽  
Thiourea Group ◽  
Nlo Materials ◽  
The Subject

Recently, an anthraquinone-supported thiourea group linking a 1-aza-18-crown-6 macrocycle L has been the subject of extensive attention due to the perfect affinity towards metal cations. This work systematically researched the effects of different metal cations ([Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text] and [Formula: see text]) on the second-order nonlinear optical (NLO) properties of macrocycle L by density functional theory (DFT). DFT calculations revealed that the values of first hyperpolarizabilities ([Formula: see text] decrease significantly when alkaline earth metal cations ([Formula: see text] and [Formula: see text]) were injected into macrocycle L due to the smaller charge transfer (CT) transition and larger transition energy. Conversely, the variations of [Formula: see text] values in alkali metal cations ([Formula: see text] and [Formula: see text] and transition metal cations ([Formula: see text] and [Formula: see text]) derivatives are not obvious compared to the [Formula: see text] value of macrocycle L. Therefore, the NLO properties of macrocycle can be effectively regulated by alkaline earth metal cations. Furthermore, we found that the [Formula: see text] value of anion-controlled complex Na(L)(ClO4) is larger than that of L*Na+ complex because the anion [Formula: see text] improves the planarity of anthraquinone-supported thiourea group leading to the enhancement of the CT ability. In addition, the influence of frequency-dependent on the first hyperpolarizabilities is weak for the current systems. Hence, we look forward to the conception of this work will offer a fundamental guideline and reference for further research for novel NLO materials.

Structure, stability and intramolecular interaction of M(N5)2(M = Mg, Ca, Sr and Ba) : a theoretical study

RSC Advances ◽  
2015 ◽  
Vol 5 (28) ◽  
pp. 21823-21830 ◽  
Author(s):  
Xueli Zhang ◽  
Junqing Yang ◽  
Ming Lu ◽  
Xuedong Gong
Keyword(s):  
Energetic Materials ◽  
Density Functional ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Intramolecular Interaction ◽  
Earth Metal ◽  
Structure Stability ◽  
Alkaline Earth Metal ◽  
Functional Theory ◽  
The Density Functional Theory

The potential energetic materials, alkaline earth metal complexes of the pentazole anion (M(N5)2, M = Mg2+, Ca2+, Sr2+and Ba2+), were studied using the density functional theory.

Ultrafine Na-4-mica:  Uptake of Alkali and Alkaline Earth Metal Cations by Ion Exchange

Langmuir ◽  
2004 ◽  
Vol 20 (12) ◽  
pp. 4920-4925 ◽  
Author(s):  
Tatsuya Kodama ◽  
Masahito Ueda ◽  
Yumiko Nakamuro ◽  
Ken-ichi Shimizu ◽  
Sridhar Komarneni
Keyword(s):  
Ion Exchange ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Metal Cations ◽  
Alkaline Earth Metal
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