膦基羧酸共聚物B134的结构分析

Structural Analysis of Phosphino-carboxylic Acid Copolymer B134

通过量子力学和分子力学的计算 ,对以次亚磷酸钠、2 丙烯酰胺基 2 甲基丙磺酸、丙烯酸为原料所合成的三元膦基羧酸共聚物B134的结构进行分析。结果表明 :在聚合物模型结构中 ,当m、n相同时 ,具有D5结构的聚合物的结合能总大于具有D4结构的聚合物的结合能 ;在计算过的所有结构中 ,以D5 2 2 、D5 2 3 、D5 3 1、D5 3 2 和D5 3 3 5种结构的结合能最大 (负值最大 ) ,其量子力学的计算结果分别为 :- 4 4 0 4 73、- 5 4 6 5 5 4、- 5 2 0 171、 - 6 11 0 19、- 5 93 5 5 5 (× 10 3 J/mol) ,分子力学的计算结果分别为 :- 114 976、- 114 5 5 8、- 10 7 132、- 10 0 92 9、 - 12 9 4 5 6 (× 10 3 J/mol) ,这表明B134中磷主要以单体—P—单体形式存在 ,少许磷以H—P—单体形式出现。

Structural analysis for the phosphino carboxylic acid copolymer synthesized from sodium hypophosphite,acrylic acid and 2 acrylamido 2 methylpropanesulfonic acid was done by calculations of quantum mechanics and molecular dynamics.The results show that in polymer model structures,when m and n are identical,the binding energy of D 5 structure is always larger than that of D 4 structure, and in all structures being calculated the binding energies of D 5.22 ,D 5.23 ,D 5.31 ,D 5.32 and D 5.33 structures are the largest .Results of calculation of quantum mechanics part are - 440 473,-546 554,-520 171 ,-611 019 ,and-593 555 (×10 3 J/mol) and those of molecular dynamics part are -114 976,-114 558,-107 132,-100 929 and -129 456 (×10 3 J/mol) respectively for the above 5 structures.This shows that phosphorus in B134 exits mostly in the form of monomer-P-monomer,with a few phosphorus appearing in the form of H-P-monomer.