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Molecular Modeling and Synthesis of Ethyl Benzyl Carbamates as Possible Ixodicide Activity

机译：氨基甲酸乙酯基酯的分子建模和合成及其可能的杀氧剂活性

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Carbamates are molecules that have different types of biological activities and provide a particular chemical control against ticks. The new structures of the proposed compounds were optimized and synthetized respectively, through a molecular model using the methods:PM3, HF and DFT applying the B3LYP functional, with the basis 6-31+G(d) and 6-311+G(d,p), BVP86 and PBEPBE with 6-31+G(d) and the vibrational frequencies computed. These calculated frequencies were compared with the experimental ones to determine the most accurate level of theory for the prediction of vibrational frequencies of the compounds. The best results were obtained through HF/631+G(d). Additionally, we report a modification to obtain this type of compounds, and based on the amino-dehalogenation of ethyl chloroformate, different benzyl ethyl carbamates were synthesized modifying the base molecule. The performances obtained were compared to others already reported. The methodology used allowed us to synthesize new carbamates using benzylamine derivatives through a modification on the basic catalysis of the addition-elimination reaction.
机译：氨基甲酸酯是具有不同类型生物活性的分子，可提供针对tick的特殊化学控制。通过分子模型，采用6-3 + G（d）和6-311 + G（d）的B3LYP官能团通过PM3，HF和DFT的分子模型分别优化和合成了拟议化合物的新结构。 ，p），具有6-31 + G（d）的BVP86和PBEPBE并计算振动频率。将这些计算出的频率与实验频率进行比较，以确定预测化合物振动频率的最准确理论水平。通过HF / 631 + G（d）获得了最佳结果。此外，我们报告了一种修饰以获得这种类型的化合物，并基于氯甲酸乙酯的氨基脱卤作用，合成了对基础分子进行修饰的不同氨基甲酸苄基乙酯。将获得的性能与已经报告的其他性能进行了比较。所使用的方法学使我们能够通过对加成消除反应的碱性催化作用进行修饰，使用苄胺衍生物合成新的氨基甲酸酯。

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