Molecular Structure of 1,3,2-Diheterophospholenes in the Gas Phase. Effect of the Nature of Atoms in the Nearest Environment of the Phosphorous Atom on the P-X (X = F,Cl) Bond Length |
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| Authors: | Naumov V A Tafipol'skii M A Zaitdinova R N Dokkouri M |
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| Institution: | (1) Arbuzov Institute of Organic and Physical Chemistry, Kazan Research Center, Russian Academy of Sciences, Kazan, Tatarstan, Russia;(2) Chemical Institute, Technical University of Munich, Germany University of Ulm, Germany |
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| Abstract: | Molecular parameters of 2-chloro-5-methyl-1,3,2-oxazaphospholene were repeatedly determined invoking nomempirical quantum-chemical calculations. The molecule has a P-envelope conformation with an axial P-Cl bond. Analysis of the molecular structures of 1,3,2-diheterophospholenes, studied experimentally and predicted by quantum-chemical calculations at different levels of theory is performed. |
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