量子化学在食品防腐剂构效关系中的应用

本文对食品防腐剂的抗菌效果与防腐剂分子构象、电行密度及分布、电行转移及代谢转化等量子化学参数间的关系进行了讨论．对一些防腐剂的抗菌活性与其分子性质参数间进行了相关分析．结果表明防腐剂分子的前沿轨道能差是决定抗菌性能的一个极为重要的参数．防腐剂的抗菌强度与最高占有轨道能量呈正比．而抗微生物代谢性能则与最低空轨道能量呈反比．

Study on the Stucture Activity of Food Preservatives with Quantum Chemistry

The application of quantum chemistry in studies on the structure-activi-ty of food preservatives was introduced. The ralationship between antimicrobe activity of food preservatives and quantum chemistry parameters, such as charge density anddistribution, charge transfer, and metabolism change was discussed. The results ofregression analysis were shown that, the energy of frontier molecular orbital was an im-portant parameter for estimation antimicrobe effects, the antimicrobe activity at the be-ginning was significantly correlated with the energy of the highest occupied molecularorbital, and the half time of antimicrobe activity was correlated with the energy of the lowest unoccupied molecular orbital.