Theoretical IR spectra of the diketene molecule, its isomers and their mono- and disulphur analogues

Authors
Rode, JE Dobrowolski, JC Jamroz, MH Borowiak, MA
Citation
Je. Rode et al., Theoretical IR spectra of the diketene molecule, its isomers and their mono- and disulphur analogues, J MOL STRUC, 565, 2001, pp. 433-438
Citations number
5
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
00222860 → ACNP
Volume
565
Year of publication
2001
Pages
433 - 438
Database
ISI
SICI code
0022-2860(20010530)565:<433:TISOTD>2.0.ZU;2-U
Abstract
Theoretical infrared spectra of diketene (4-methylene-2-oxetanone), its 3- and a-methylene isomers and their mono- and disulphur analogues were calcul ated at the MP2/6-311 + + G(**) level. The effect of methylene and sulphur substitution on the IR spectra is discussed in terms of potential energy di stribution (PED) analysis. (C) 2001 Elsevier Science B.V. All rights reserv ed.