【作者】 葛挺峰；

【导师】 何潮洪；

【作者基本信息】 浙江大学 ， 化学工程， 2004， 硕士

【摘要】 在化学反应路径设计选择阶段仅少量信息可供参考的情况下，如何选取最有利途径以达到产品的最优合成，一直是化学家致力探索的重点。随着绿色化学的兴起，化学家对于反应路径的筛选主要基于Trost提出的“原予经济性”思想和Sheldon提出的“环境商”因子。但是，仅用“原子经济性”或“环境商”因子来衡量化学反应路径可行性有其不足之处：许多工艺路线，虽然具有满意的“原子经济性”和高的反应选择性，却对人类健康及环境造成了极大的负面影响，有的甚至到了必须被淘汰的程度。这两者仅从绿色化学的理想对反应路径进行了考察，或者说仅从绿色化学理论的角度提出了对反应路径的要求，但实际应用中并未考虑诸如化学物质的毒性和其它一些工程因素。 为此，本文提出了一个较为简洁的化学反应路综合影响因子——路径选择因子(I_Route)。它一方面综合考察了“原子经济性”、原料可再生性、化学物质毒性和工程因素对路径选择的影响，另一方面拓宽了“原子经济性”的含义，认为“原子经济性”仅考虑目标产品还不够，还必须重视副产物的价值，从而得出提高反应的“原子经济性”的新思路：（1）提升副产物的价值；（2）设计一个产业链。论文还运用路径选择因子评价了多个产品的反应路径，结果满意。更多还原

【Abstract】 Reaction path selections, the analysis of a network of alternative reaction routes for the manufacture of a desired product and the identification of an optimal route, have been concerned for a long period of time. Since the investment has been made at the R&D stage, it is difficult to make fundamental changes, such as altering the reactants or operation conditions, which would incur the loss of all the effort, money and time invested, probably also the opportunity to launch the desired product in time.Recently, two extremely useful measures of potential environmental acceptability of chemical route selection are the atom utilization and environmental Quotient (EQ). However, regardless of their many environmental concerns, they still have some disadvantages as a guide to select the optimum synthesis route for chemical products. Many traditional chemical technologies, in spite of their high satisfying atom utilization or high reaction selectivity, have put great negative impacts on human healthy and environment, some of which are even to the extend to be shut off right away.Hence, we have developed the extended atom utilization concept and its application suggests that atom utilization could be enhanced by (1) improving the values of byproducts and (2) designing complex "product chains". We have also proposed an index-Route Selection Index-for assessing the feasibility of chemical process routes based on green chemistry theory and industrial practice. The index shows that it is possible to attempt quantitative evaluation of the alternative routes at the initial route selection stage when limited technical information, is available.更多还原