Torsional barriers and the electronic spectrum of nitrosomethane

✍ Scribed by Renzo Cimiraglia; Maurizio Persico; Jacopo Tomasi

• Publisher: Elsevier Science
• Year: 1979
• Tongue: English
• Weight: 206 KB
• Volume: 63
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(79)87034-7

✦ Synopsis

lsrimro di Cfukrica iisiia ddl'l!hersit~ di Pk. Z-56100 I+& /ra& and Jacopo TObIASI Rcccirrxl 20 Deccmbcr 1978 The shape of the torsional potenthi energy curves in CEi$W is determined by ab inirio cakuhrions on the ground and first rwitsd singkt stztcs_ Three-fold barriers are found in both states. the equihbrium conformation being eclipsed in the ground and stagercd in the e.scitrd state. The mzin consequences for the interpretation of the eIectronic spectrum are e\zminsd. * The energy differences bet\een the first two Gbrational Ieteis, computed makins use of our values of the barriers, are indeed 120 emA in ' A" nnd 140 cm-' in *A'.