Electron density analysis of nonlinear optical materials: an ab initio study of different conformations of benzene derivatives

1991 ◽  
Vol 95 (22) ◽  
pp. 8601-8608 ◽  
Author(s):  
Guus J. M. Velders ◽  
Jean Michel Gillet ◽  
Pierre J. Becker ◽  
Dirk Feil
Keyword(s):  
Ab Initio ◽  
Electron Density ◽  
Optical Materials ◽  
Nonlinear Optical ◽  
Nonlinear Optical Materials ◽  
Benzene Derivatives ◽  
Ab Initio Study ◽  
Density Analysis ◽  
Electron Density Analysis

scholarly journals Experimental and ab initio studies of two UV nonlinear optical materials

RSC Advances ◽  
2017 ◽  
Vol 7 (33) ◽  
pp. 20259-20265 ◽  
Author(s):  
Juanjuan Lu ◽  
Guoqiang Shi ◽  
Hongping Wu ◽  
Ming Wen ◽  
Dianwei Hou ◽  
...  
Keyword(s):  
Single Crystal ◽  
Ab Initio ◽  
Optical Materials ◽  
Nonlinear Optical ◽  
Nonlinear Optical Materials ◽  
X Ray Diffraction ◽  
X Ray

Two new acentric polyborates, Ba3(OH)(B9O16)[B(OH)3] and Ba2.16Pb0.84(OH)(B9O16)[B(OH)3] have been synthesized hydrothermally. Their structures have been determined by single-crystal X-ray diffraction.

AB initio electron density analysis of β-fluoroethyl anion: The non-importance of anionic fluorine hyperconjugation

Tetrahedron ◽  
1981 ◽  
Vol 37 ◽  
pp. 345-358 ◽  
Author(s):  
Andrew Streitwieser ◽  
Carl M. Berke ◽  
George W. Schriver ◽  
David Grier ◽  
John B. Collins
Keyword(s):  
Ab Initio ◽  
Electron Density ◽  
Density Analysis ◽  
Electron Density Analysis

On the strength and nature of intermolecular X···O interactions in CF2ClBr−O3 complexes (X = F, Cl, Br): an ab initio investigation

2014 ◽  
Vol 92 (1) ◽  
pp. 33-39 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Mohammad Solimannejad
Keyword(s):  
Ab Initio ◽  
Electron Density ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Dispersion Effects ◽  
Electrostatic Contribution ◽  
Surface Electrostatic Potentials ◽  
Density Analysis ◽  
Stabilization Energies ◽  
Electron Density Analysis

Ab initio calculations were realized to analyze the existence of intermolecular X···O interactions in bromochlorodifluoromethane (CF2ClBr) complexes with ozone, where X = F, Cl, and Br. These calculations have been carried out using MP2 and CCSD(T) methods, through analysis of surface electrostatic potentials V(r), intermolecular interaction energies, and electron density analysis. Coupled cluster (CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ) calculations indicate that the stabilization energies for the CF2ClBr−O3 complexes lie in the range between –3.9 and –7.7 kJ/mol. The characteristic of X···O interactions has been identified in terms of the electron density analysis within the quantum theory of atoms in molecules. Energy decomposition analysis shows that the attractive nature of the X···O interactions within the title complexes is chiefly due to dispersion effects, but electrostatic contribution also plays an important role.

AB INITIO ELECTRON DENSITY ANALYSIS OF β-. FLUOROETHYL ANION: THE NON-IMPORTANCE OF ANIONIC FLUORINE HYPERCONJUGATION

1982 ◽  
pp. 345-358
Author(s):  
ANDREW STREITWIESER ◽  
CARL M. BERKE ◽  
GEORGE W. SCHRIVER ◽  
DAVID GRIER ◽  
JOHN B. COLLINS
Keyword(s):  
Ab Initio ◽  
Electron Density ◽  
Density Analysis ◽  
Electron Density Analysis

scholarly journals Comparison Between Electride Characteristics of Li3@B40 and Li3@C60

2021 ◽  
Vol 9 ◽  
Author(s):  
Prasenjit Das ◽  
Pratim Kumar Chattaraj
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Small Molecules ◽  
Electron Density ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Electron Localization ◽  
Functional Theory ◽  
Density Analysis ◽  
Electron Density Analysis

Density functional theory (DFT) based computation is performed on the endohedrally encapsulated Li3 cluster inside the B40 and C60 cages namely, Li3@B40 and Li3@C60. For both these systems, the Li-Li bond lengths are shorter than that in the free Li3 cluster. Due to confinement, the Li-Li vibrational frequencies increase in both the systems as compared to that in the free Li3 cluster. Thermodynamically, the formation of these two systems is spontaneous in nature as predicted by the negative values of Gibbs’ free energy changes (ΔG). For both the systems one non-nuclear attractor (NNA) is present on the middle of the Li3 cluster which is predicted and confirmed by the electron density analysis. The NNA population and the percentage localization of electron density at the NNA of the Li3@C60 system are higher than that in the Li3@B40 system. At the NNA the values of the Laplacian of electron density are negative and an electron localization function basin is present at the center of the Li3 cluster for localized electrons. Both systems show large values of nonlinear optical properties (NLO). Both the Li3 encapsulated endohedral systems behave as electrides. Electrides have low work function and hence have a great potential in catalytic activity toward the activation of small molecules (such as CO2, N2). Even some electrides have greater catalytic activity than some well-studied metal-loaded catalysts. As the systems under study behave as electrides, they have the power to show catalytic activity and can be used in catalyzing the activation of small molecules.

Basic Studies of Nonlinear Optical Materials for Eye and Sensor Protection

2000 ◽  
Author(s):  
P. M. Tentzepis ◽  
P. Chen ◽  
I. V. Tomov ◽  
A. S. Dvornikov ◽  
D. A. Oulianov
Keyword(s):  
Optical Materials ◽  
Nonlinear Optical ◽  
Nonlinear Optical Materials ◽  
Basic Studies

Special Technology Area Review on Nonlinear Optical Materials

1995 ◽  
Author(s):  
Jr. MacCallum ◽  
Hartwick John M. ◽  
Thomas
Keyword(s):  
Optical Materials ◽  
Nonlinear Optical ◽  
Nonlinear Optical Materials ◽  
Technology Area
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