Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, trimethylgermyl, trimethylstannyl, and trimethylplumbyl derivatives of 3,3-dimethylcyclopropene IX. 3,3-Dimethyl-1-(trimethylplumbyl)cyclopropene.
The geometrical parameters and quantum mechanical force fields (QMFF's) of 3,3-dimethyl-1-(trimethylplumbyl)cyclopropene (I), 3,3-dimethyl-1-(t-butyl)cyclopropene (II), 3,3-dimethyl-1-(trimethylsilyl)cyclopropene (III), 3,3-dimethyl-1-(trimethylgermyl)cyclopropene (IV), and 3,3-dimethyl-1-(trimethylstannyl)cyclopropene (V) were calculated at the pseudopotential (HF/SDDAll) level. Analysis of the optimised geometrical parameters was performed. The set of scale factors for correction of the pseudopotential QMFF of III was determined using its earlier well-characterised vibrational spectrum. Transferral of the set of scale factors obtained for III to the QMFF's of I, II, IV and V was followed by calculation of the fundamental vibrational frequencies. Analysis of the results for these molecules revealed some peculiarities in the vibrational frequencies obtained at the pseudopotential level.
De Maré
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GR
Service de Chimie Quantique et de Photophysique (Atomes, Molécules et Atmosphères), Faculté des Sciences CP160/09, Université Libre de Bruxelles, Av. F.D. Roosevelt 50, B1050 Brussels, Belgium. gdemare@ulb.ac.be
Panchenko
Yu N
YN
Abramenkov
A V
AV
D003521:Cyclopropanes / Q000032:analysis / Q000737:chemistry*; D005857:Germanium / Q000032:analysis / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D013053:Spectrophotometry / Q000379:methods*; D013756:Tetraethyl Lead / Q000031:analogs & derivatives* / Q000032:analysis / Q000737:chemistry; D014297:Trimethylsilyl Compounds / Q000032:analysis / Q000737:chemistry*; D014298:Trimethyltin Compounds / Q000032:analysis / Q000737:chemistry*; D014732:Vibration
D003521:Cyclopropanes; D014297:Trimethylsilyl Compounds; D014298:Trimethyltin Compounds; D005857:Germanium; D013756:Tetraethyl Lead; C039474:trimethyllead; C021985:cyclopropene