Electronic structure, vibrational spectra and 1H NMR of halide ion (F−, Cl− and Br−) encapsulated bambus[6]uril from density functional theory

2011 ◽  
Vol 976 (1-3) ◽  
pp. 76-82 ◽  
Author(s):  
Vivekanand V. Gobre ◽  
Priyanka H. Dixit ◽  
Jayshree K. Khedkar ◽  
Shridhar P. Gejji
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
1H Nmr ◽  
Vibrational Spectra ◽  
Density Functional ◽  
Functional Theory

scholarly journals Probing the properties of size dependence and correlation for tantalum clusters: geometry, stability, vibrational spectra, magnetism, and electronic structure

RSC Advances ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 1015-1028 ◽  
Author(s):  
Xibo Li ◽  
Yuqi Chen ◽  
Pradip Basnet ◽  
Jiangshan Luo ◽  
Hongyan Wang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electronic Properties ◽  
Vibrational Spectra ◽  
Relative Stability ◽  
Density Functional ◽  
Size Dependence ◽  
Equilibrium Geometry ◽  
Comprehensive Investigation ◽  
Functional Theory

A comprehensive investigation on the equilibrium geometry, relative stability, vibrational spectra, and magnetic and electronic properties of neutral tantalum clusters (Tan, n = 2–17) was performed using density functional theory (DFT).

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.

scholarly journals Influence of Copper(I) Halides on the Reactivity of Aliphatic Carbodiimides

2020 ◽  
Vol 3 (1) ◽  
pp. 20
Author(s):  
Valentina Ferraro ◽  
Marco Bortoluzzi
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
General Formula ◽  
Electron Density ◽  
Density Functional ◽  
Functional Theory ◽  
Fukui Functions ◽  
Bond Lengths ◽  
Linear Complexes ◽  
Nitrogen Bond

The influence of copper(I) halides CuX (X = Cl, Br, I) on the electronic structure of N,N′-diisopropylcarbodiimide (DICDI) and N,N′-dicyclohexylcarbodiimide (DCC) was investigated by means of computational DFT (density functional theory) methods. The coordination of the considered carbodiimides occurs by one of the nitrogen atoms, with the formation of linear complexes having a general formula of [CuX(carbodiimide)]. Besides varying the carbon–nitrogen bond lengths, the thermodynamically favourable interaction with Cu(I) reduces the electron density on the carbodiimides and alters the energies of the (NCN)-centred, unoccupied orbitals. A small dependence of these effects on the choice of the halide was observable. The computed Fukui functions suggested negligible interaction of Cu(I) with incoming nucleophiles, and the reactivity of carbodiimides was altered by coordination mainly because of the increased electrophilicity of the {NCN} fragments.

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

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