DFT theoretical studies of alkali metal acetylenic thiolates

✍ Scribed by Mikhail L Petrov; Alexander V Belyakov

• Book ID: 104252677
• Publisher: Elsevier Science
• Year: 2003
• Tongue: French
• Weight: 164 KB
• Volume: 44
• Category: Article
• ISSN: 0040-4039
• DOI: 10.1016/s0040-4039(02)02576-5

✦ Synopsis

It follows from DFT calculations of acetylenic thiolates and their structural isomers-thioketenes and thiirenes that only the acetylenic type is stable. Most of the negative charge is concentrated on the sulfur atom. The influence of the cation (Li, Na, K) and the acetylenic substituent on the electronic structure and geometry of the thiolates is investigated. DFT calculations of IR and 13 C NMR spectra of phenylethynethiolate potassium are in agreement with experimental data.