DFT study on mechanistic pathway of synthesis of 2-(indolyl)(phenyl)methyl)-indenedione

In recent years, an increasing interest has been focused on the synthesis of 2-substituted 2H-indene-1,3-dione compounds owing to their significant biological activity1,2. It is well known that indandione and related compounds exhibit a wide range of biological activities such as antitumor, anticancer, sedative, hypertensive and neuromuscular blocking activities3-6. Computational chemistry is an important part of chemistry which studies the properties of compounds, their reactions and optimization of existing chemical methods by using advanced and specialized soft wares. One of the important area of study is to analyze of proposed mechanisms which this is done through theoretical methods. So, in continuation of our previous work,5 herein, we specifically address the condensation of substituted benzaldehydes, 1,3-indandione and indole according to the three component reaction was investigated at the B3LYP/6-311G level to explore the reaction mechanism (Fig. 1). All of routes were studied and structure of intermediates were optimized and all of respective transition states were found. The calculation results proved that the proposed mechanism consists of four intermediates.

کلیدواژه ها:

DFT ، Mechanism study ، Intermediate ، Transition State