PCM Study of Some N-Nitroso-N′,N′-dimethylphenylurea Biological Molecules: A Natural Bond Orbital Analysis

2012 ◽  
Vol 41 (5) ◽  
pp. 828-839 ◽  
Author(s):  
Rui-Zhou Zhang ◽  
Xiao-Hong Li ◽  
Xiao-Yang Gong ◽  
Xian-Zhou Zhang
Keyword(s):  
Natural Bond Orbital ◽  
Biological Molecules ◽  
Natural Bond Orbital Analysis ◽  
Orbital Analysis

scholarly journals Energy, orbital and structural stacking landscape of a purine homodimer system

2020 ◽  
Vol 139 (10) ◽  
Author(s):  
Tomasz Sierański
Keyword(s):  
Potential Energy ◽  
Intermolecular Interactions ◽  
Potential Energy Surfaces ◽  
Natural Bond Orbital ◽  
Natural Bond Orbital Analysis ◽  
Energy Sources ◽  
Energy Decomposition ◽  
Energy Surfaces ◽  
Orbital Analysis ◽  
Insight Into

Abstract The multidimensional study, combining the extensive calculations of potential energy surfaces for the parallel-displaced configurations and methods such as energy decomposition and natural bond orbital analysis, has been carried out. The resulted data give an energy, orbital and structural landscapes of this biologically essential system. The balance of the two energy sources, electrostatic and dispersion, is clearly visible. The obtained results, taken as a whole, provide an insight into the hierarchy of intermolecular interactions in the purine system, together with their sources.

The role of hyperconjugation in the unusual conformation of thymine: A natural bond orbital analysis

2018 ◽  
Vol 1130 ◽  
pp. 58-62 ◽  
Author(s):  
Emerson Rengifo ◽  
Sara Gómez ◽  
Julio C. Arce ◽  
Frank Weinhold ◽  
Albeiro Restrepo
Keyword(s):  
Natural Bond Orbital ◽  
Natural Bond Orbital Analysis ◽  
Orbital Analysis

Competitive resonance at the carbonyl group as visualized by the natural bond orbital analysis

1997 ◽  
Vol 435 (2) ◽  
pp. 123-132 ◽  
Author(s):  
Bernd Kallies ◽  
Erich Kleinpeter ◽  
Andreas Koch ◽  
Rolf Mitzner
Keyword(s):  
Carbonyl Group ◽  
Natural Bond Orbital ◽  
Natural Bond Orbital Analysis ◽  
Orbital Analysis
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