Experimental and Theoretical Conformational Analysis of Methylene- and Cyanophosphines and Their Oxides |
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| Authors: | Yana A. Vereshchagina Vladimir E. Kataev Eleonora A. Ishmaeva Gulnaz R. Fattakhova Alexander V. Kataev Arkadiy N. Pudovik |
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| Affiliation: | 1. Kazan State University , Kazan , Russia;2. Institute of Organic &3. Physical Chemistry , Kazan , Russia;4. Institute of Organic &5. Kazan State University , Kazan , Russia;6. Kazan State Technological University , Kazan , Russia |
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| Abstract: | The structure of a great number of methylenephosphine oxides 1-11 and cyanophosphines and their oxides 12-18 was studied by semiempirical PM3 and ab initio RHF/6-31G** calculations. Obtained results are in good agreement with experimental data (dipole moments, Kerr effect, IR spectroscopy). In 12-18 the contribution of interactions of CN group or Ph ring with lone pair of electrons (LPE) of the P atom, d-orbitals of the P atom, or P=O group is absent. |
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| Keywords: | Conformational Analysis Cyanophosphines And Their Oxides Methylenephosphine Oxides Quantum Chemical Calculations |
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