NBO and Frontier Orbital Analysis of 1-chloro-2,2,2-trichloroethyl Difluromethyl Ether

2018 ◽  
Vol 8 (4) ◽  
pp. 677-686
Author(s):  
K. Rajalakshmi
Keyword(s):  
Frontier Orbital ◽  
Orbital Analysis

Properties of the [M(dppm)2M′]2+Building Blocks (M, M′ = Pd or Pt): Site Selectivity, Emission Features, and Frontier Orbital Analysis

2009 ◽  
Vol 48 (9) ◽  
pp. 4118-4133 ◽  
Author(s):  
Sébastien Clément ◽  
Shawkat M. Aly ◽  
Diana Bellows ◽  
Daniel Fortin ◽  
Carsten Strohmann ◽  
...  
Keyword(s):  
Building Blocks ◽  
Frontier Orbital ◽  
Site Selectivity ◽  
Orbital Analysis

Biodegradation Mechanism of Anionic Polyacrylamide in Coal Preparation Using Molecular Simulation

2021 ◽  
Author(s):  
Fanglue Wang ◽  
Dongchen Zhang ◽  
Xuefeng Wu ◽  
Shengsong Deng
Keyword(s):  
Hydrophobic Interactions ◽  
Interaction Mechanism ◽  
Docking Study ◽  
Binding Modes ◽  
Frontier Orbital ◽  
Orbital Theory ◽  
Orbital Analysis ◽  
Insight Into ◽  
Anionic Polyacrylamide ◽  
Rhodococcus Sp

Abstract Biodegradation of anionic polyacrylamide (HPAM) and polyacrylate (PAA) by key enzymes, such as amidase and bacterial laccase, have been reported. However, the interaction mechanism between HPAM or PAA and enzymes is still poorly unclear. Here, docking study was undertook to demonstrate the binding modes and interaction details for degradation of HPAM or PAA. Then, bioactivities between PAA and HPAM were compared with frontier orbital theory. The docking results showed that HPAM completely buried in pocket of Rhodococcus sp. N-771 amidase (Rh Amidase), while most of PAA molecule exposed outside pocket of Bacillus subtilis laccase ( B. subtilis laccase ), further suggesting PAA was much more difficult to degrade than HPAM. Hydrophobic interactions and hydrogen bonds were necessary for stabilizing HPAM-Rh Amidase or PAA- B. subtilis laccase complex. The frontier orbital analysis indicated that bioactivity of PAA was higher than that of PAA. These findings provide an insight into enzyme-catalyzed degradation of HPAM. It is helpful in designing highly efficient enzymes against HPAM or PAA to protect environment.

Substituent effects on the optical properties of naphthalenediimides: A frontier orbital analysis across the periodic table

2015 ◽  
Vol 37 (2) ◽  
pp. 304-313 ◽  
Author(s):  
Joshua R. Mulder ◽  
Célia Fonseca Guerra ◽  
J. Chris Slootweg ◽  
Koop Lammertsma ◽  
F. Matthias Bickelhaupt
Keyword(s):  
Optical Properties ◽  
Periodic Table ◽  
Substituent Effects ◽  
Frontier Orbital ◽  
Orbital Analysis

An MNDO study of sulfenium ions

1983 ◽  
Vol 61 (3) ◽  
pp. 589-593 ◽  
Author(s):  
Jack Leon Ginsburg ◽  
Richard Francis Langler
Keyword(s):  
Gas Phase ◽  
Substituent Effects ◽  
Frontier Orbital ◽  
Relative Stabilities ◽  
Ion Formation ◽  
Orbital Analysis

An MNDO study has been carried out on a variety of substituted sulfenium ions and sulfides. Relative stabilities in the gas phase have been calculated for several pairs of regioisomeric sulfenium ions. It is shown that sulfenium ions are stabilized by π-donors and that the substituent electronegativity is not an important factor. The potential implications of this result for the mechanism by which chlorosulfonium cations are converted into sulfenium ions in solution is discussed. Substituent effects on the energetics of sulfenium ion formation from sulfides have been obtained. It is shown that these effects also are related to the substituent's π-donating ability. A frontier-orbital analysis of selected sulfenium ions has been done and is discussed.

scholarly journals Theoretical Insights into Three Types of Oxidized Starch-Based Adhesives: Chemical Stability, Water Resistance, and Shearing Viscosity from a Molecular Viewpoint

2016 ◽  
Vol 2016 ◽  
pp. 1-10 ◽  
Author(s):  
Liang Junxi ◽  
Su Qiong ◽  
Zhao Yamin ◽  
Wang Yanbin
Keyword(s):  
Chemical Stability ◽  
Water Resistance ◽  
Population Analysis ◽  
Modified Starch ◽  
Mulliken Population Analysis ◽  
Frontier Orbital ◽  
Mulliken Population ◽  
Oxidized Starch ◽  
B3lyp Level ◽  
Orbital Analysis

To better understand the origin and difference associated with chemical stability, water resistance, and shearing viscosity of three types of different oxidized modified starch-based adhesives, a detailed theoretical investigation from a molecular viewpoint has been performed using the AM1 semiempirical level and the DFT-B3LYP level, respectively. As a result, our findings suggest that, by Mulliken population analysis (MPA), frontier orbital analysis, and electrostatic potential (EP) analysis based on B3LYP/6-31G calculations, the chemical stability, water resistance, and shearing viscosity of the oxidized modified starch-based adhesives are uniformly improved and corresponding difference for each property presents an identical order: the oxidized grafted cross-linked starch-based adhesive > the oxidized grafted starch-based adhesive > the oxidized starch-based adhesive, which is well consistent with experimental results.

High ozone chemisorption by using metal–cluster complexes: a DFT study on the nickel-decorated B12P12 nanoclusters

2017 ◽  
Vol 95 (8) ◽  
pp. 845-850 ◽  
Author(s):  
Ali Shokuhi Rad
Keyword(s):  
Adsorption Energy ◽  
Electronic Structures ◽  
Density Functional ◽  
Metal Cluster ◽  
Bond Distance ◽  
Frontier Orbital ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Charge Analysis ◽  
Orbital Analysis

In the present study, by using first-principle study within the density functional theory (DFT), we investigated the ozone (O3) chemisorption on the surface of pristine and nickel-decorated B12P12 nanoclusters. The important emphasis of this study is to follow changes in the electronic structures of the aforementioned nanoclusters upon adsorption of the O3 molecule. Although we found strong chemisorption of O3 on a pristine nanocluster (–282.7 kJ/mol), significant increases in adsorption were found by modifying the nanocluster’s surface. Firstly, we found there are three possible sites on the surface of the nanocluster for nickel (Ni) decoration. For each Ni-decorated nanocluster, we searched its potential for adsorption of O3 by using quantum chemical calculations. Depending on the location of decorated Ni, we found considerable increased values of O3 adsorption energy (–340.8, –376.8, and –382.4 kJ/mol). We carried out calculations by taking into account the values of adsorption energy, bond distance, dipole moment study, charge analysis, frontier orbital analysis, and density of states of all relaxed systems.

Sign in / Sign up

Export Citation Format

Share Document