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Title: REMARKABLE EFFECT OF FLUORINE AND CHLORINE ATOMS ON THE STABILITY OF 1H-PHOSPHIRENE
Authors: Nguyen, Minh Tho ×
Vansweevelt, Hans
VANQUICKENBORNE, LG #
Issue Date: 1992
Publisher: VCH PUBLISHERS INC
Series Title: Chemische Berichte vol:125 issue:4 pages:923-927
Abstract: 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.
ISSN: 0009-2940
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
Chemistry - miscellaneous
× corresponding author
# (joint) last author

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