The Multiplicity, Strength, and Nature of the Interaction of Nucleobases with Alkaline and Alkaline Earth Metal Cations:  A Density Functional Theory Investigation

2004 ◽  
Vol 108 (18) ◽  
pp. 4008-4018 ◽  
Author(s):  
Weiliang Zhu ◽  
Xiaomin Luo ◽  
Chum Mok Puah ◽  
Xiaojian Tan ◽  
Jianhua Shen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Metal Cations ◽  
Alkaline Earth Metal ◽  
Functional Theory

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.

A first-principles study on alkaline earth metal atom substituted monolayer boron nitride (BN)

2017 ◽  
Vol 5 (32) ◽  
pp. 8112-8127 ◽  
Author(s):  
Rafique Muhammad ◽  
Yong Shuai ◽  
He-Ping Tan
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Boron Nitride ◽  
Dft Calculations ◽  
First Principles ◽  
Density Functional ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Functional Theory

This paper presents first-principles density functional theory (DFT) calculations for the structural, electronic, magnetic and optical properties of monolayer boron nitride (BN) doped with different alkaline earth metal (AEM) atoms.

Selective complexation of alkaline earth metal ions with nanotubular cyclopeptides: DFT theoretical study

RSC Advances ◽  
2015 ◽  
Vol 5 (3) ◽  
pp. 2305-2317 ◽  
Author(s):  
Fereshte Shahangi ◽  
Alireza Najafi Chermahini ◽  
Hossein Farrokhpour ◽  
Abbas Teimouri
Keyword(s):  
Density Functional Theory ◽  
Metal Ions ◽  
Cyclic Peptides ◽  
Density Functional ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Functional Theory ◽  
Alkaline Earth Metal Ions

The interaction of alkaline earth metal cations including Be2+, Mg2+, Ca2+, Sr2+ and Ba2+ with cyclic peptides containing 3 or 4 (S) alanine molecules (CyAla3 and CyAla4) was investigated by density functional theory (DFT-CAM-B3LYP and DFT-B3LYP).

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.

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