Analyse conformationnelle theorique des complexes acide-base de lewis: III. Une approche semi-empirique (méthode CNDO/2) des geométries et de l'analyse conformationnelle du borazane et de ses dérives perfluoré

作者: Marie-Chantal Bach , Francois Crasnier , Jean-François Labarre , Claude Leibovici

DOI: 10.1016/0022-2860(73)80044-4

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摘要: Abstract The optimized geometries and theoretical data from conformational analysis cf borazane its perfluoro derivatives are investigated within the framework of CNDO/2 approximation. effect that fluorination has on geometrical electronic parameters series compounds is pointed out authors offer an explanation for anomalous behaviour H 3 N.BF . Furthermore, it shown assumption tetragonal hybridization N B atoms any incorrect if F molecule used as Lewis base.

参考文章(39)
Germaine Robinet, Claude Leibovici, Jean -Fran�ois Labarre, Analyse conformationnelle théorique du diméthylsulfoxyde (CH3)2SO Theoretical Chemistry Accounts. ,vol. 26, pp. 257- 265 ,(1972) , 10.1007/BF00529311
Arthur A. Frost, A floating spherical Gaussian orbital model of molecular structure Theoretical Chemistry Accounts. ,vol. 18, pp. 156- 161 ,(1970) , 10.1007/BF00529134
M. -Cl. Moireau, A. Veillard, Quantum mechanical calculations on barriers to internal rotation Theoretica Chimica Acta. ,vol. 11, pp. 344- 357 ,(1968) , 10.1007/BF00568790
Sigrid D. Peyerimhoff, Robert J. Buenker, Further Study of Umbrella vs Bridged Geometries: SCF–MO and CI Calculations for C2H6++ and Ammonia Borane Journal of Chemical Physics. ,vol. 49, pp. 312- 325 ,(1968) , 10.1063/1.1669825
Marie-Chantal Bach, François Crasnier, Jean-François Labarre, Claude Leibovici, Analyse conformationnelle et structure électronique de la phosphinodifluorophosphine, PH2-PF2 Journal of Molecular Structure. ,vol. 13, pp. 171- 177 ,(1972) , 10.1016/0022-2860(72)87004-2
M. Pelissier, C. Leibovici, J-F. Labarre, Analyse conformationnelle theorique du fluorure de l'acide cyclopropanecarboxylique. Tetrahedron Letters. ,vol. 12, pp. 3759- 3762 ,(1971) , 10.1016/0040-4039(71)80021-7
F. Crasnier, J.-F. Labarre, C. Leibovici, Structureélectronique et conformation de la molécule S2F10 Journal of Fluorine Chemistry. ,vol. 3, pp. 307- 316 ,(1974) , 10.1016/S0022-1139(00)82630-5
Roald Hoffmann, Extended Hückel Theory. III. Compounds of Boron and Nitrogen The Journal of Chemical Physics. ,vol. 40, pp. 2474- 2480 ,(1964) , 10.1063/1.1725550