scholarly journals NHC Ligated Oximes: Exploring the Electronic Structure and Properties

2021 ◽  
Author(s):  
Mohammad Ovais Dar ◽  
Gurudutt Dubey ◽  
Tejender Singh ◽  
Prasad Bharatam
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Functional Group ◽  
Functional Unit ◽  
Chemical Species ◽  
Heterocyclic Carbenes ◽  
Coordination Interaction ◽  
Structure And Properties ◽  
Main Group Elements ◽  
The Past

Compounds with (NHC)→E coordination bond are being generated and their chemistry is being explored over the past 15 years (NHC= N-heterocyclic carbenes, E = main group elements). Many examples of species with N-heterocyclic olefins (NHOs) are known, which exhibit umpolung chemistry. Increasing number of chemical species, which carry NHC as a functional unit, are being reported. There is a need to understand their electronic structure. Alkylated imidazole oximes (cationic, found useful in medicinal chemistry) ((NHC)-C(H)=N-OH(+)) carry NHC unit as a functional group. Similarly, the corresponding nitroso-N-heterocyclic olefins ((NHC)=C(R)-N=O) also carry NHC as a functional unit. It is important to establish the interaction between the NHC unit and the rest part of the molecule in these species. Density functional (DFT) study has been carried out to explore the electronic structure details of a few oximes and nitroso NHOs. The results indicate that a structure with NHC→C coordination interaction can be considered as one of the resonance structures of these species.

FIRST-PRINCIPLES STUDIES ON THE ELECTRONIC STRUCTURE OF BaCuSi2O6

2010 ◽  
Vol 24 (14) ◽  
pp. 2205-2210
Author(s):  
T. JEONG
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Structure Calculation ◽  
Band Structure Calculation ◽  
Density Approximation ◽  
Structure And Properties ◽  
Functional Theory ◽  
The Density Functional Theory

The electronic properties of BaCuSi 2 O 6 are studied by band structure calculation based on the density functional theory within local density approximation. We find that the electronic structure and properties are dominated by the layered character of the crystal structure arising from the in plane Cu 3d and O 2p electron interactions.

scholarly journals Density Functional Theory Analysis of Borazyne Complexes of Ni(B3N3HnF2-n) (CO)2 (n = 0-2)

2017 ◽  
Vol 56 (2) ◽  
Author(s):  
Reza Ghiasi ◽  
Amir Hossein Hakimyoon
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Chemical Shift ◽  
Density Functional ◽  
Structure And Properties ◽  
Theory Analysis ◽  
Aim Analysis ◽  
Functional Theory ◽  
Nucleus Independent Chemical Shift ◽  
Hybrid Density Functional

The electronic structure and properties of Ni(B<sub>3</sub>N<sub>3</sub>HnF<sub>2-n</sub>) (CO)<sub>2</sub> (n = 0-2) complexes have been explored using hybrid density functional B3LYP theory. Calculations indicate B-fluorinated isomers are more stable, less polarizable, and harder than N-fluorinated isomers. The aromatic nature of the borazyne rings have been analyzed by nucleus independent chemical shift (NICS). The atoms in molecules (AIM) analysis indicates that Ni-C<sub>carbonyl</sub> bonds distance is well correlated with the electron density of critical point (ρ<sub>rcp</sub>) in all species

scholarly journals Substituent Effect in para Substituted Osmabenzene Complexes

2017 ◽  
Vol 57 (1) ◽  
Author(s):  
Reza Ghiasi ◽  
Allieh Boshak
Keyword(s):  
Electronic Structure ◽  
Quantum Theory ◽  
Chemical Shift ◽  
Density Functional ◽  
Substituent Effects ◽  
Bond Critical Point ◽  
Structure And Properties ◽  
Aromatic Character ◽  
Nucleus Independent Chemical Shift ◽  
Hybrid Density Functional

The electronic structure and properties of the osmabenzene and <em>para</em> substituted osmabenzenes have been explored using the hybrid density functional mpw1pw91 theory. The substituent effects of F, CH<sub>3</sub>, OH, CN, NO<sub>2</sub>, CHO and COOH in <em>para</em> osmabenzenes complexes were studied. Basic measures of aromatic character were derived from the structure and nucleus-independent chemical shift (NICS). Quantum theory of atoms in molecules analysis (QTAIM) indicates a correlation between ρ(Os-C) bonds and the electron density of bond critical point in all species.

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.

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