Remarkable Effect of Fluorine and Chlorine Atoms on the Stability of 1 H ‐Phosphirene

Autor:	Lg Vanquickenborne, Minh Tam Nguyen, Hans Vansweevelt
Rok vydání:	1992
Předmět:	Inorganic Chemistry Crystallography chemistry Electronic correlation Computational chemistry Potential energy surface Chlorine atom Fluorine Ab initio chemistry.chemical_element Ring (chemistry) Carbon Stability (probability)
Zdroj:	Chemische Berichte. 125:923-927
ISSN:	0009-2940
DOI:	10.1002/cber.19921250425
Popis:	Ab initio MO calculations at the MP4/6–31G** level show that both fluorine and chlorine atoms exert a strong stabilizing effect on the three-membered ring 1H-phosphirene relative to its isomers. While unsubstituted 1H-phosphirene (12H) is the least stable C2H3P isomer, 1-fluoro-1H-phosphirene (12F) is calculated to be the global minimum of the C2H2FP potential energy surface; 1-chloro-1H-phosphirene (12Cl) is the third most stable of the six C2H2ClP isomers calculated. The remarkable stability of 12F is attributable to the particular strength of the P—F bond.
Databáze:	OpenAIRE
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