氢键对水辅助甲酸分子质子转移反应影响的理论研究

Theoretical study on the effect of hydrogen-bond on proton transfer reaction of water-assisted formic acid complex

采用密度泛函B3LYP方法和6-31G（d,p）基组,对甲酸与质子性溶剂水分子（用W表示）形成的HCOOH-（H2O）n（n=1～3）复合物在气相时发生的基态多质子转移反应过程进行了理论研究.7个甲酸复合物HCOOH-W,HCOOH-W2,HCOOH-W-aW,HCOOH-W-dW,HCOOH-W3,HCOOH-W2-aW和HCOOH-W2-dW中发生的多质子转移反应都是以异步协同质子迁移方式进行.甲酸复合物HCOOH-（H2O）n（n=1～3）中水分子的数量和氢键链连接方式对基态多质子转移反应有显著影响.

The ground-state multiple proton transfer reaction of HCOOH-（H2O）n（n=1～3）（H2O is denoted as W） complexes formed by formic acid and proton solvent water was studied by using B3 LYP method with 6-31 G（d,p） basis set in the gas phase. The proton transfer in complexes HCOOH-W, HCOOH-W2, HCOOH-W-aW, HCOOH-W-dW, HCOOH-W3, HCOOH-W2-aW and HCOOH-W2-dW occurs in an asynchronous pathway. The number of water molecules and the pattern of hydrogen bonding in HCOOH-（H2O）n（n=1～3） have significantly effects on the ground-state proton transfer process.