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采用量子化学中的ＣＮＤＯ／２法与分子图型学相结合的方法，首次研究了￣９９Ｔｃ￣ｍ－ＰｎＡＯ类及￣９９Ｔｃ￣ｍ－ＢＡＴ类脑显像剂在脑内的滞留。结果表明，这些显像剂在脑内的滞留与其分子轨道的Ｅ＿ＬＵＭＯ与Ｅ＿ＨＯＭＯ能级之差呈正相关，采用这一指标可对￣９９Ｔｃ￣ｍ－脑显像剂受到谷胱甘肽的－ＳＨ进攻导致滞留的机制给予合理的解释。
The combination of CNDO / 2 and molecular mapping in quantum chemistry was applied to study the brain retention of 99Tc-m-PnAO and 99Tc-m-BAT brain imaging agents for the first time. The results show that these imaging agents in the brain retention and molecular orbital E_LUMO E_HOMO level with the positive correlation between the use of this indicator can be ~ 99Tc ~ m-brain imaging agent glutathione-SH attack The mechanism leading to detention gives a reasonable explanation.