Theoretical Investigation on Structures and Stabilities of CuXenZ (n = 1 - 3, Z = - 1, 0, +1) Clusters

2010 ◽  
Vol 63 (3) ◽  
pp. 474 ◽  
Author(s):  
Li Xinying ◽  
Wu Senfeng ◽  
Zhou Chengfang ◽  
Zhao Yongfang
Keyword(s):  
Electron Density ◽  
Theoretical Investigation ◽  
Natural Bond Orbital ◽  
Theoretical Level ◽  
Orbital Population ◽  
Density Analysis ◽  
Electron Density Analysis ◽  
Cluster Series

The structures and stabilities of CuXe n Z (n = 1–3, Z = –1, 0, +1) cluster series at the CCSD(T) theoretical level have been investigated. Herein, it is shown that the cations are more stable and have more compact geometries than the anions and neutrals. The role of the interaction is explained using the natural bond orbital, population, and electron density analysis.

Interaction and Electron Density Properties of MKr42+ (M=Cu, Ag and Au): ab initio Calculation

2011 ◽  
Vol 64 (3) ◽  
pp. 339 ◽  
Author(s):  
Li Xinying ◽  
Cao Xue
Keyword(s):  
Electron Density ◽  
Quantum Chemical ◽  
Ab Initio Calculation ◽  
Gradient Analysis ◽  
Natural Bond Orbital ◽  
Theoretical Level ◽  
Covalent Contribution ◽  
Reduced Density Gradient ◽  
Reduced Density

Quantum chemical calculations of the structures and stabilities of the MKr42+ series at the CCSD(T) theoretical level have been performed. The role of the interaction was investigated using the natural bond orbital (NBO), Laplacian, electron density deformation, electron localization function and reduced density gradient analysis. The results show that a covalent contribution occurs in the Kr-M2+ bonding.

Electride Characteristics of M2(h5-E5)2 (M= Be, Mg; E= Sb5-)

2021 ◽  
Author(s):  
Prasenjit Das ◽  
Pratim Kumar Chattaraj
Keyword(s):  
Electron Density ◽  
Alkaline Earth ◽  
Room Temperature ◽  
Natural Bond Orbital ◽  
Nbo Analysis ◽  
Sandwich Complexes ◽  
Ab Initio Computation ◽  
Density Analysis ◽  
Electron Density Analysis ◽  
Covalent Nature

Abstract Ab initio computation is performed on the binuclear sandwich complexes, M 2 ( h 5 -Sb 5 ) 2 . Eclipsed and staggered conformations are generated due to the h 5 mode of binding by Sb 5 - ligand with the alkaline earth metals (Be and Mg metals). The complexes are thermodynamically stable at room temperature. The electron density descriptors and the natural bond orbital (NBO) analysis confirmed the covalent nature of the M-M bond. Both Be 2 ( h 5 -Sb 5 ) 2 and Mg 2 ( h 5 -Sb 5 ) 2 complexes have one non-nuclear attractor (NNA) at the center of the M-M bond which is predicted and confirmed by the electron density analysis. At the NNA the values of the Laplacian of electron density are negative and an electron localization function basin (ELF) is present at the center of the M-M bond for localized electrons. Both the complexes show large values of nonlinear optical properties (NLO). Both the designed binuclear sandwich complexes Be 2 ( h 5 -Sb 5 ) 2 and Mg 2 ( h 5 -Sb 5 ) 2 behave as electride.

The key role of adsorbate-catalyst interactions into catalytic activity of [CTA+]-Si-MCM-41 from electron density analysis

2021 ◽  
Vol 504 ◽  
pp. 111472
Author(s):  
Clara Iris Aymará Alegre ◽  
Bárbara Bulhões Cazula ◽  
Helton José Alves ◽  
María Fernanda Zalazar ◽  
Nélida M. Peruchena
Keyword(s):  
Catalytic Activity ◽  
Electron Density ◽  
Density Analysis ◽  
Electron Density Analysis ◽  
Mcm 41
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