Vibrational modes and frequencies of 2-pyrrolidinones and their deutero-isotopomers
1988; Pergamon Press; Volume: 44; Issue: 4 Linguagem: Inglês
10.1016/0584-8539(88)80058-8
ISSN1873-3824
AutoresPhilip S. Peek, Dana P. McDermott,
Tópico(s)Spectroscopy and Quantum Chemical Studies
ResumoMNDO-based calculations have been used to predict the fundamental vibrational frequencies of 2-pyrrolidinone, N-methyl 2-pyrrolidinone, and one deutero-isotopomer of each of the two compounds. A good over-all fit between observed and calculated frequencies was obtained. Comparisons of the MNDO results were made with previously published normal coordinate analyses of the same compounds. A critical and important result is that MNDO correctly calculates the in-plane NH deformational mode of 2-pyrrolidinone not to mix with either the amide bond or carbonyl bond stretches.
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