Theoretical IR, Raman and NMR spectra of 1,2- and 1,3-dimethylenecyclobutane
2001; Elsevier BV; Volume: 25; Issue: 2 Linguagem: Inglês
10.1016/s0924-2031(00)00111-9
ISSN1873-3697
AutoresJoanna E. Rode, Ján Cz. Dobrowolski, Michał H. Jamróz, Marek A. Borowiak,
Tópico(s)Advanced Chemical Physics Studies
ResumoEquilibrium geometries, rotational constants, harmonic vibrational frequencies, infrared intensities, Raman activities, and 1H and 13C NMR spectra were calculated for 1,2-dimethylenecyclobutane and its less stable isomer 1,3-dimethylenecyclobutane by using MP2, DFT (B3PW91), and RHF theoretical methods involving the 6-311++G∗∗ basis set. The properties calculated theoretically have been compared with the experimental values. The internal coordinates defined for both isomers were used in the potential energy distribution (PED) analysis. The theoretical vibrational and NMR spectra form the basis to differentiate particular compounds in reaction mixture.
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