화학공학소재연구정보센터
Chemical Physics Letters, Vol.701, 157-164, 2018
Computational study on night-time reaction of 1, 1-Dichlorodimethylether (DCDME) CH3OCHCl2 with NO3 radical and the fortuity of alkoxy radical CH3OC(O-center dot)Cl-2
Degradation of 1,1-Dichlorodimethylether by NO3 radical in the troposphere has been modelled theoretically by employing Gaussian09 suite at BHandHLYP/6-311++G(d,p) level. Energies of all optimized electronic structures have been further refined at CCSD(T) method along with the same basis set to characterize stationary points on the potential energy surface including transition states. The rate constants of the titled reaction are obtained over the temperature range 200-450 K. Results show that H-abstraction is highly favourable for -CHCl2 group of CH3OCHCl2. The atmospheric lifetime and global warming potential of the titled molecule have been reported. The thermal decomposition of CH3OC(O-center dot)Cl-2 has also been explored. (C) 2018 Elsevier B.V. All rights reserved.