Distortions from Octahedral Symmetry in Hypoelectronic Six-Vertex Polyhedral Clusters of the Group 13 Elements Boron, Indium, and Thallium as Studied by Density Functional Theory

2001 ◽  
Vol 40 (10) ◽  
pp. 2450-2452 ◽  
Author(s):  
R. B. King ◽  
I. Silaghi-Dumitrescu ◽  
A. Kun
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Octahedral Symmetry ◽  
Functional Theory ◽  
Group 13

scholarly journals Application of Density Functional Theory in Coordination Chemistry: A Case Study of Group 13 Monohalide as a Ligand

2021 ◽  
Author(s):  
Thayalaraj Christopher Jeyakumar ◽  
Francisxavier Paularokiadoss
Keyword(s):  
Density Functional Theory ◽  
Coordination Chemistry ◽  
Density Functional ◽  
Experimental Studies ◽  
Theoretical Studies ◽  
Dft Methods ◽  
Functional Theory ◽  
Group 13 ◽  
Metal Bonding

The chemistry of Group 13 Monohalide is of great interest due to its isoelectronic relationship with carbon monoxide and dinitrogen. In recent years, theoretical and experimental studies have been evolved on the group-13 atom-based diatomic molecules as a ligand. The synthetic, characterisation and reactivity of various metal complexes have been well discussed in recent reviews. The nature of the metal bonding of these ligands of various types has been explained in addition by the variety of theoretical studies (using DFT methods) such as FMO and EDA. This chapter has a comprehensive experimental and theoretical study of group 13 monohalides as a ligand in coordination chemistry.

Glutamyl-glutamate – a tailor-made chelating ligand for the [Be4O]6+ core in basic beryllium complexes and implications on investigations on the origins of chronic beryllium disease

2016 ◽  
Vol 71 (1) ◽  
pp. 71-75 ◽  
Author(s):  
Raphael J.F. Berger ◽  
Raúl Mera-Adasme
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Coordination Geometry ◽  
Octahedral Symmetry ◽  
Chronic Beryllium Disease ◽  
Functional Theory ◽  
Chelating Ligand ◽  
Beryllium Disease ◽  
Beryllium Complexes

AbstractDensity functional theory calculations suggest that l-glutamyl-l-glutamate [H-Glu-Glu-H]2– can act as an efficient chelating ligand in basic beryllium carboxylates of type Be4O(RCO2)6. An exergonic energy balance of –10.6 kcal mol–1 for the substitution of two [AcO]– anions by one [H-Glu-Glu-OH]2– dianion in Be4O(AcO2)6 has been calculated; for a second and third substitutions, the computed energy release amounts to –9.3, and –11.3 kcal mol–1. The coordination geometry of the complexes shows a trend toward less deviation from local octahedral symmetry with increasing number of [H-Glu-Glu-OH]2– ligands. The implications of these findings for the yet unknown molecular origins of chronic beryllium disease (CBD) are discussed, and a Be4O moiety is suggested as the beryllium species engaged in CBD.

scholarly journals 312 MAX Phases: Elastic Properties and Lithiation

Materials ◽  
2019 ◽  
Vol 12 (24) ◽  
pp. 4098 ◽  
Author(s):  
P.P. Filippatos ◽  
M.A. Hadi ◽  
S.-R.G. Christopoulos ◽  
A. Kordatos ◽  
N. Kelaidis ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Elastic Properties ◽  
Density Functional ◽  
Max Phases ◽  
Functional Theory ◽  
Group 13 ◽  
Early Transition Metal ◽  
The Density Functional Theory ◽  
Early Transition

Interest in the Mn+1AXn phases (M = early transition metal; A = group 13–16 elements, and X = C or N) is driven by their ceramic and metallic properties, which make them attractive candidates for numerous applications. In the present study, we use the density functional theory to calculate the elastic properties and the incorporation of lithium atoms in the 312 MAX phases. It is shown that the energy to incorporate one Li atom in Mo3SiC2, Hf3AlC2, Zr3AlC2, and Zr3SiC2 is particularly low, and thus, theoretically, these materials should be considered for battery applications.

Understanding the reactivity of carbene-analogous phosphane complexes with group 13 elements as a central atom: a theoretical investigation

2020 ◽  
Vol 44 (29) ◽  
pp. 12815-12826
Author(s):  
Zheng-Feng Zhang ◽  
Tsung-Lung Li ◽  
Ming-Der Su
Keyword(s):  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Central Atom ◽  
Functional Theory ◽  
Group 13

The reactions of carbenic cations (PtBu3)2M+ (M = B, Al, Ga, In, and Tl) with methane and ethene are studied using density functional theory.

Theoretical insight into dihydrogen activation with β-diketiminato ligand supported Group 13 and 14 elements: mechanism and activity difference

2021 ◽  
Author(s):  
Weiyi Li ◽  
Cai-Qin Li ◽  
Xiaoyan Zhang ◽  
Chuanxi Xia ◽  
Geng Leng
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Functional Theory ◽  
Group 13 ◽  
Activity Difference ◽  
Oniom Method ◽  
Theoretical Insight ◽  
Insight Into ◽  
Bimolecular Mechanism

On the basis of density functional theory (DFT) calculations within the framework of the ONIOM method, here we report a new bimolecular mechanism for understating dihydrogen activation using the β-diketiminate...

Photoelectron spectroscopy and density functional theory of puckered ring structures of Group 13 metal-ethylenediamine

2004 ◽  
Vol 121 (16) ◽  
pp. 7692 ◽  
Author(s):  
Shenggang Li ◽  
Jason F. Fuller ◽  
Xu Wang ◽  
Bradford R. Sohnlein ◽  
Paragranjita Bhowmik ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Functional Theory ◽  
Group 13 ◽  
Ring Structures

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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