Publications
Detailed Information
Computational study on vapor phase coupling reaction between diiso(thio)cyanates with diamines, diols, and dithiols
Cited 2 time in
Web of Science
Cited 3 time in Scopus
- Authors
- Issue Date
- 2017-04
- Publisher
- WILEY
- Citation
- INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol.117 No.7
- Abstract
- Coupling between iso(thio) cyanates and amines, alcohols, and thiols to yield (thio) urea/urethane in the gas phase is important for the vacuum deposition processes of functional organic thin films such as molecular layer deposition or chemical vapor deposition. In this study, the kinetics and thermodynamics of 12 reactions between bifunctional reactants containing -NCO/-NCS and -NH2/-OH/-SH moieties were calculated using double-hybrid density functional theory to find systematic structure-reactivity relationships. The activation energy for the proton-transfer step was correlated with the basicity of the nucleophile/Bronsted acid reactants, while the exothermicity of the coupling reaction depends on whether the other functionality is -NCO or -NCS. Analysis of the transition states revealed that the location of the transition state is affected by the basicity of the reactants. Vibrational and electronic spectra of the product were obtained to help future experimental investigations.
- ISSN
- 0020-7608
- Files in This Item:
- There are no files associated with this item.
- Appears in Collections:
Item View & Download Count
Items in S-Space are protected by copyright, with all rights reserved, unless otherwise indicated.