Conformational study of bipyrimidines theoretical ab initio and experimental PMR study of 2,2'-bipyrimid1ne dissolved in a nematic solvent
✍ Scribed by F. Lelj; N. Russo; G. Chidichimo
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 326 KB
- Volume
- 69
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
We report a conformatronal study of 2 ,2'-blpyrimxhne by theoretical ab metro and semr-empmcal methods and by proton magnetrc resonance of a solutron III a thermotroprc phase. A careful theoretxal analysis of the chorce of torsIonal varlable m this kind of study IS performed. The expenmental results show that the molecule has equdlbrmm conformatIons with values of the torsronai parameter x of about 41°, which IS III fatly good agreement with both ab mltlo and lteratire extended Hiickel computattons (40a). It is shown that the physxal mconslstency of previous results is due to a mathemat-1ca1 artifact