Electronic Substituent Effects in Bicyclo[1.1.1]pentane and [n]Staffane Derivatives: A Quantum Chemical Study Based on Structural Variation

2010 ◽  
Vol 114 (15) ◽  
pp. 5162-5170 ◽  
Author(s):  
Anna Rita Campanelli ◽  
Aldo Domenicano ◽  
Giovanni Piacente ◽  
Fabio Ramondo
Keyword(s):  
Quantum Chemical ◽  
Structural Variation ◽  
Quantum Chemical Study ◽  
Substituent Effects ◽  
Chemical Study

scholarly journals A quantum chemical study of substituent effects on CN bonds in aryl isocyanide molecules adsorbed on the Pt surface

2020 ◽  
Vol 22 (21) ◽  
pp. 12200-12208
Author(s):  
Ben Wang ◽  
Min Gao ◽  
Kohei Uosaki ◽  
Tetsuya Taketsugu
Keyword(s):  
Bond Strength ◽  
Chemical Bond ◽  
Normal Mode ◽  
Quantum Chemical ◽  
Normal Mode Analysis ◽  
Quantum Chemical Study ◽  
Substituent Effects ◽  
Chemical Study ◽  
Mode Analysis

A periodicity implemented scheme of NBO theory and normal mode analysis has been employed to investigate the chemical bond strength tendency for aryl isocyanide molecules with different para-substituted groups adsorbed on the Pt(111) surface.

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