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Remarkable Effect of Fluorine and Chlorine Atoms on the Stability of 1H-Phosphirene (1992)

Nguyen, Minh T. ; Vansweevelt, Hans ; Vanquickenborne, Luc G.

Weinheim : Wiley-Blackwell

Berichte der deutschen chemischen Gesellschaft 125 (1992), S. 923-927

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ISSN: 0009-2940

Schlagwort(e): 1H-Phosphirenes ; 2H-Phosphirenes ; Calculations, ab initio ; Chemistry ; Inorganic Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: 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.

Zusätzliches Material: 1 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/cber.19921250425

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Digitale Medien

A Density Functional Study of the Dimerization of Phosphaalkynes in the Presence of Transition Metal Fragments (1999)

Creve, Steven ; Nguyen, Minh Tho ; Vanquickenborne, Luc G.

Weinheim : Wiley-Blackwell

Berichte der deutschen chemischen Gesellschaft 1999 (1999), S. 1281-1289

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ISSN: 1434-1948

Schlagwort(e): Phosphaalkynes ; Dimerization mechanism ; Diphosphacyclobutenes ; Density functional theory ; Ab initio calculations ; Chemistry ; General Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: The dimerization of phosphaalkynes (R-C≡P, R = H, Me, tBu) without and with the presence of transition metal fragments, including CpCo (Cp = cyclopentadienyl) and COT-Ti (COT = cyclooctatetraene), has been probed using density functional theory calculations (B3LYP with different basis sets). MP2 and CCSD(T) calculations were also performed for the [H2C2P2] systems. In an attempt to address the exciting controversy and uncertainty about phosphaalkyne dimerization, a number of dimer formation mechanisms proposed in the literature have been examined. Some new and plausible intermediates have also been identified.

Zusätzliches Material: 4 Ill.

Materialart: Digitale Medien

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