Effect of substituent on therate of reaction between 4Y-ArNH2(Y = H, F, Cl, CH3, OCH3, NH2, N(CH3)2, CF3, CN, NO2) with CH3OO• in the gas phase

Effect of substituent (Y), including halogen (F and Cl), electron donating (ED) and electron withdrawing (EW) group on the thermoparameters and kinetic behavior of reactions between 4Y-ArNH2 and CH3OO was computationally studied using density functional theory (DFT) at M05-2X/6-311++G(d,p) method in combination with the transition state theory (TST) in Eyringpy program.
Nội dung trích xuất từ tài liệu:
Effect of substituent on therate of reaction between 4Y-ArNH2(Y = H, F, Cl, CH3, OCH3, NH2, N(CH3)2, CF3, CN, NO2) with CH3OO• in the gas phase