Back to Search
Start Over
A quantum chemical study of substituent effects on CN bonds in aryl isocyanide molecules adsorbed on the Pt surface
- Source :
- Physical chemistry chemical physics. 22(21):12200-12208
- Publication Year :
- 2020
- Publisher :
- Royal Society of Chemistry, 2020.
-
Abstract
- A periodicity implemented scheme of natural bond orbital (NBO) theory and normal mode analysis has been employed to investigate the tendency of the chemical bond strength of aryl isocyanide molecules with different para-substituted groups adsorbed on the Pt(111) surface. The NC bond order shows a clear correspondence with the NC stretching frequency; both of them exhibit a "volcano-like" profile as a function of the Hammett constant of the para-substituted groups for isolated molecules. When a molecule is adsorbed on the Pt(111) surface, the NC stretching frequency variations are determined by the resultant effect of sigma donation and pi back-donation between the molecule and the surface. The present comprehensive and systematic computations clarify the electron donating and withdrawing effects of the substituted groups on the interaction between the aryl isocyanide molecule and the transition metal substrate.
- Subjects :
- Aryl
Isocyanide
Substituent
General Physics and Astronomy
02 engineering and technology
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
Bond order
0104 chemical sciences
chemistry.chemical_compound
Crystallography
Chemical bond
chemistry
Transition metal
Molecule
Physical and Theoretical Chemistry
0210 nano-technology
Natural bond orbital
Subjects
Details
- Language :
- English
- ISSN :
- 14639076
- Volume :
- 22
- Issue :
- 21
- Database :
- OpenAIRE
- Journal :
- Physical chemistry chemical physics
- Accession number :
- edsair.doi.dedup.....6fd19c42c523c5baa2b4e5c9b018bc7d