Boranes and Azaborane with QMC.ppt
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1、Boranes and Azaborane with QMC,Francesco Fracchia, Dario Bressanini, Gabriele Morosi Universit dellInsubria, Como, ITALY,QMC in the Apuan Alps VI 2010 TTI Vallico Sotto,Hydrides,Hydrides are potential hydrogen storage materials If H is bound to light elements (B, N,) materials with a high hydrogen c
2、ontent per unit weight can be obtained Accurate thermodynamic data are required Some thermodynamic properties are not known, or their accuracy is not good enough,A short history of B2H6,1912: Boranes first studied by Alfred Stock 1925: X-ray, diborane, ethane-like structure? 1934: diborane is diamag
3、netic 1937: Bauer (electron diffraction), ethane-like only 12 valence electrons. What is the structure? (Valence Bond theory) Many hypothesis,A short history of B2H6,But diborane does not easily release protons,Ethane-like, but with unpaired electrons,A short history of B2H6,1940: resonant structure
4、s with bridging hydrogens proposed,1941: added ionic structures,A short history of B2H6,1941: Schlesinger in a letter to Pauling,As a result of our work on the metallo borohydrides I definitely feel that a structure for diborane quite different from those generally proposed, would aid in correlating
5、 many of the observations we have made The structure I have in mind is a bridge structure, in which the two boron atoms are joined to each other through an unusual type of hydrogen bond, perhaps best represented by the following formula,Paulings reply:,A short history of B2H6,I do not feel very frie
6、ndly toward the structure which you mention in your letter for the diborane molecule. So long as the suggested structure remains vague and indefinite, it is not easy to say that it is eliminated by electron data or other data. However, the force constant for the B-B vibration is I think much stronge
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