Chemical Reactivity and Selectivity:  Local HSAB Principle versus Frontier Orbital Theory

2001 ◽  
Vol 105 (2) ◽  
pp. 511-513 ◽  
Author(s):  
P. K. Chattaraj
Keyword(s):  
Chemical Reactivity ◽  
Frontier Orbital ◽  
Orbital Theory ◽  
Hsab Principle

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.

Quantitative frontier orbital theory

1982 ◽  
Vol 86 (4) ◽  
pp. 301-314 ◽  
Author(s):  
Robert J. Elliott ◽  
Valerie Sackwild ◽  
W.Graham Richards
Keyword(s):  
Frontier Orbital ◽  
Orbital Theory

Understanding Single-Molecule Parallel Circuits on the Basis of Frontier Orbital Theory

2020 ◽  
Vol 124 (5) ◽  
pp. 3322-3331 ◽  
Author(s):  
Kazuki Okazawa ◽  
Yuta Tsuji ◽  
Kazunari Yoshizawa
Keyword(s):  
Single Molecule ◽  
Frontier Orbital ◽  
Orbital Theory ◽  
Parallel Circuits

Linnett double quartet theory in organic chemistry: structure, reactivity and resonance

1980 ◽  
Vol 58 (8) ◽  
pp. 780-785 ◽  
Author(s):  
Richard Francis Langler ◽  
June Ellen Trenholm ◽  
John Spencer Wasson
Keyword(s):  
Organic Chemistry ◽  
Chemical Reactivity ◽  
Orbital Theory ◽  
Resonance Theory

A reexamination of Linnett's nonpairing spatial orbital theory, as it is qualitatively employed, has led to a number of conclusions. Firstly, in our view the theory has been inconsistently applied to the prediction of molecular geometries and may be ambiguous in dealing with saturated systems. Secondly, it does not provide a guide to chemical reactivity, in contrast to claims made for it. Finally, NPSO theory does provide a useful extension of resonance theory as it is qualitatively employed in organic chemistry, contrary to an existing claim that NPSO theory makes resonance theory obsolete.

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