Mechanisms and kinetics for preparing carbohydrazide by reacting dimethyl carbonate with hydrazine: A theoretical study

摘要

The mechanism and kinetic modeling for preparing carbohydrazide from dimethyl carbonate and hydrazine has been declared. The geometries of all the stationary points (reactants, intermediates, transition states, and products) are optimized by using the B3LYP method with the cc-pVDZ basis set, and the harmonic vibrational frequencies as well as infrared intensities are predicted with the same method. The minimum-energy paths are obtained by using the intrinsic reaction coordinate (IRC) theory at the B3LYP/ccpVDZ level of theory with the step length 0.02 (amu)(1/2).bohr. The rate constants are evaluated by using the TST, TST/Eckart, and RRKM (T)/Eckart methods. (C) 2008 Wiley Periodicals, Inc.