The molecular structure of boratrane determined by gas electron diffraction and quantum mechanical calculationsстатья
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Аннотация:The molecular geometry of boratrane has been determined by gas-phase electron diffraction and quantum chemical computations at the Becke3-Lee-Yang-Parr (B3LYP)/6-311 + G(d) levels of theory. The 133LYP/6-311 + G(d) force field was used to generate the initial set of vibrational amplitudes. The electron diffraction study gave the following bond lengths (r(g), Angstrom), bond and dihedral angles (anglealpha, deg): r(B-N) = 1.846(42), r(C-N) = 1.466(18), r(B-O) = 1.415(27), r(C-C) = 1.507(27), r(C-O) = 1.422(ass.), angleNBO = 98.7(21), angleBOC = 106.8(27), angleBNC = 102.0(14), anglephi(B-O) = 33.9(40), anglephi(B-N) = -11.5(26). This electron-diffraction study showed that 5-membered rings have a distorted C-envelope conformation. (C) 2002 Elsevier Science B.V. All rights reserved.