The interest in calixarenes has been related to their ability as receptors for neutral molecules.In the present paper,molecular mechanics and molecular dynamics simulations were used to investigate the molecular recog...The interest in calixarenes has been related to their ability as receptors for neutral molecules.In the present paper,molecular mechanics and molecular dynamics simulations were used to investigate the molecular recognition of bis(amidopyridine)-linked calix\arene and a series of aliphatic dicarboxylic acids.The computational results indicate that multiple hydrogen bonds were formed between the amide of host molecule and dicarboxylic acids guest molecules with different chain lengths,the binding capacity increased with the chain length increasing.The further study results show that average binding energy obtained by molecular dynamic simulation can be in agreement with the experimental binding constants.Meanwhile,the binding energy,which was calculated from the stable conformation gained by dynamic simulation in vacuum and in solution,agrees with the result of the experiment as well.展开更多
The title compound 2-amino-4-chloro-5-（4-methylbenzyl）-6-methylpyrimidine （C26H28Cl2N6, Mr = 495.44） has been synthesized and its crystal structure was determined by single-crystal X-ray diffraction analysis. The ...The title compound 2-amino-4-chloro-5-（4-methylbenzyl）-6-methylpyrimidine （C26H28Cl2N6, Mr = 495.44） has been synthesized and its crystal structure was determined by single-crystal X-ray diffraction analysis. The crystal belongs to monoclinic, space group P21/c with a = 14.892（7）, b = 6.129（3）, c = 14.889（7）A, β = 109.795（8）°, V = 1278.7（10）A^ 3, Z = 2, F（000） = 520, Dc = 1.287 g/cm^3, μ = 0.280 mm^-1, the final R = 0.0577 and wR = 0.1589 for 1357 observed reflections with I 〉 2σ（I）. A total of 6091 reflections were collected, of which 2257 were independent （Rint = 0.033）. The X-ray analysis reveals that the chlorine atom and methyl of the title compound are disordered.展开更多
文摘The interest in calixarenes has been related to their ability as receptors for neutral molecules.In the present paper,molecular mechanics and molecular dynamics simulations were used to investigate the molecular recognition of bis(amidopyridine)-linked calix\arene and a series of aliphatic dicarboxylic acids.The computational results indicate that multiple hydrogen bonds were formed between the amide of host molecule and dicarboxylic acids guest molecules with different chain lengths,the binding capacity increased with the chain length increasing.The further study results show that average binding energy obtained by molecular dynamic simulation can be in agreement with the experimental binding constants.Meanwhile,the binding energy,which was calculated from the stable conformation gained by dynamic simulation in vacuum and in solution,agrees with the result of the experiment as well.
基金This work was supported by China 973 Program (No. 2003 CB114406)
文摘The title compound 2-amino-4-chloro-5-（4-methylbenzyl）-6-methylpyrimidine （C26H28Cl2N6, Mr = 495.44） has been synthesized and its crystal structure was determined by single-crystal X-ray diffraction analysis. The crystal belongs to monoclinic, space group P21/c with a = 14.892（7）, b = 6.129（3）, c = 14.889（7）A, β = 109.795（8）°, V = 1278.7（10）A^ 3, Z = 2, F（000） = 520, Dc = 1.287 g/cm^3, μ = 0.280 mm^-1, the final R = 0.0577 and wR = 0.1589 for 1357 observed reflections with I 〉 2σ（I）. A total of 6091 reflections were collected, of which 2257 were independent （Rint = 0.033）. The X-ray analysis reveals that the chlorine atom and methyl of the title compound are disordered.
