Effect of solvent on geometry and chemical shift. Resolution of an apparent experimental contradiction for boron trihydride compound with ammonia (H3B.NH3) with ab initio/IGLO calculations.
Buehl, Michael; Steinke, Thomas; Schleyer, Paul v. R.; Boese, Roland
Angewandte Chemie, Jg. 103 ; Heft 9, S. 1179 - 1181
The H3B.NH3 at 200 K is orthorhombic, space group Pmn21, with a 5.421(5), b 4.945(4), and c 5.023(6) .ANG.; Z = 2. The structure was solved by Patterson methods and refined by least-squares to R = 0.0926. The B-N bond length is 1.564(6) .ANG.. The B-N length was calcd. by ab initio IGLO methods. Solvent effects appear to account for the obsd. differences.