Ab initio study of the nucleophilic addition of the hydrosulfide anion HS− to formaldehyde

Autor:	Henri Cardy, Jean Ollivier, Michel Loudet, Elisabeth Poquet, Jacques Poulicard
Rok vydání:	1989
Předmět:	Nucleophilic addition Proton Inorganic chemistry Formaldehyde Ab initio General Physics and Astronomy chemistry.chemical_element Medicinal chemistry Sulfur Ion Adduct chemistry.chemical_compound chemistry Physical and Theoretical Chemistry Carbon
Zdroj:	Chemical Physics. 131:227-243
ISSN:	0301-0104
DOI:	10.1016/0301-0104(89)80172-7
Popis:	Nucleophilic addition of hydrosulfide ion to formaldehyde has been investigated by ab initio quantum mechanical methods. Contrary to the system HO − +H 2 CO, our study reveals that no minimum exists for the tetrahedral structure of the adduct of HS − and H 2 CO on the potential surface. Orbital interaction analysis allows one to understand the different behaviors of HO − and HS − towards H 2 CO. Moreover it appears that in the case of HS − the only reactive pathway involves simultaneous proton transfer and carbon sulfur bond formation leading to the formation of the H 2 C(S, OH) − species.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::69439c4896ac92d02b05f01f06806bbd https://doi.org/10.1016/0301-0104(89)80172-7 Zobrazit plný text záznamu