The structure of bicyclo[2.2.1]heptanes: Norbornane, nornornene, norbornadiene, 7-oxanorbornane, and 7-thianorbornane
1987; Elsevier BV; Volume: 152; Issue: 3-4 Linguagem: Inglês
10.1016/0166-1280(87)80064-7
ISSN1872-7999
AutoresC. Castro, R. Dutler, Arvi Rauk, H. Wieser,
Tópico(s)Organic and Inorganic Chemical Reactions
ResumoThe structures of norbornane, norbornene, norbornadiene, 7-oxanorbornane, and 7-thianorbornane were completely determined by analytical gradient techniques in conjunction with ab initio Hartree—Fock molecular orbital theory. Geometric details obtained at the minimal STO-3G and split valence 3–21G levels of theory, are compared with data available from various experimental studies using both microwave and electron diffraction spectroscopy. Variations in the geometric parameters which ensue from introduction of the functional groups into the bicyclo [2.2.1] heptane skeleton are discussed in terms of perturbative molecular orbital (PMO) theory.
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