Molecular dynamics of a Schiff base tetramacrocycle studied by NMR and MD simulations

被引：4
|
作者：
Grohmann, A
Lanig, H
Bauer, W
Schmidt, S
Heinemann, FW
机构：
[1] Univ Erlangen Nurnberg, Inst Inorgan Chem, D-91058 Erlangen, Germany
[2] Univ Erlangen Nurnberg, Inst Organ Chem, Comp Chem Ctr, D-91052 Erlangen, Germany
[3] Univ Erlangen Nurnberg, Inst Organ Chem, D-91054 Erlangen, Germany
来源：
JOURNAL OF MOLECULAR MODELING | 2000年 / 6卷 / 02期
关键词：
macrocycle; Schiff base; NMR; chemical exchange; MD; proton template; ROESY; EXSY;
D O I：
10.1007/PL00010723
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
Schiff base condensation of the pentadentate tetrapodal amine 1 with 2,6-diformyl-4-methylphenol 2 leads in a [3 + 6] condensation to a previously not described macrocycle 3 which shows C-3-symmetry. X-ray analysis shows a truncated cone shape for 3. At T greater than or equal to 100 degrees C, the H-1-ROESY/EXSY spectrum reveals pairwise exchange of corresponding sites, indicative of inversion of the whole molecule in an umbrella-like fashion. Molecular dynamics simulations support this hypothesis.
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页码：119 / 125
页数：7
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