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A comparative study of bent-bond vs. Walsh model in strained systems. Bicyclo(1.1.0)butane |
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| Authors: | Mirjana Eckert-Maksić Zvonimir B Maksić Rolf Gleiter |
| Institution: | (1) The Ruder-Bo kovi Institute, 41001 Zagreb, Yugoslavia;(2) Faculty of Natural Sciences and Mathematics, The University of Zagreb, Maruliev trg 18, 41000 Zagreb, Yugoslavia;(3) Organisch-Chemisches Institut der Universität, Im Neuenheimer Feld 270, D 6900 Heidelberg 1, West Germany |
| Abstract: | Bent bond and Walsh models for the electronic structure of the highly strained bicyclo(1.1.0)butane were critically examined and compared with the available PE spectrum. It is found that the bent bond scheme is by far more superior to the widely used Walsh semilocalized molecular orbitals. Hence the local hybrid orbitals provide a useful aid in assigning and interpreting of PE spectra. Present results lend support to the hybrid model in bicyclo(1.1.0)butane proposed by Schulman. |
| Keywords: | Bent bonds hybrid orbitals Walsh orbitals hybridization and PES |
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