scholarly journals Substituent Effects on the Patterns of Intermolecular Interactions of 3-Alkyl and 3-Cycloalkyl Derivatives of Phenytoin: A Crystallographic and Quantum-Chemical Study

2019 ◽  
Vol 19 (4) ◽  
pp. 2163-2174 ◽  
Author(s):  
Nemanja Trišović ◽  
Lidija Radovanović ◽  
Goran V. Janjić ◽  
Stefan T. Jelić ◽  
Jelena Rogan
Keyword(s):  
Intermolecular Interactions ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Substituent Effects ◽  
Chemical Study ◽  
Derivatives Of

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.

1H,13C,17O NMR and quantum-chemical study of the stereochemistry of the sulfoxide and sulfone derivatives of 3-arylidene-1-thioflavan-4-one epoxides

2003 ◽  
Vol 41 (3) ◽  
pp. 193-201 ◽  
Author(s):  
József Kovács ◽  
Gábor Tóth ◽  
András Simon ◽  
Albert Lévai ◽  
Andreas Koch ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
17O Nmr ◽  
Derivatives Of ◽  
Sulfone Derivatives
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