氮川三乙酸的脱水反应机理-中南大学学报.PDF

41 2 () Vol.41 No.2 2010 4 Journal of Central South University (Science and Technology) Apr. 2010 1 1 2 1 1 1 1 (1. 410083 2. 830046) (DFT)B3LYP/6-311++G(d,p)(NTA) 1 Gaussian03 NTA→TS→P+H2O163 kJ/mol 69 kJ/mol −16 s−1 5.82510 O641.12+ 1 A 1672−7207(2010)02−0446−04 Process of dehydration of nitrilotriacetic acid 1 1 2 1 1 TANG Xin-cun , CHEN Jing-bo , JIA Dian-zeng , LUO Zhuo , LI Lian-xing , ZENG Zhi-wen1, XIAO Yuan-hua1 (1. School of Chemistry and Chemical Engineering, Central South University, Changsha 410083 China; 2. School of Chemistry and Chemical Engineering, Xinjiang University, Urumuqi 830046, China) Abstract: Quantum chemistry density functional theory (DFT) on the level of B3LYP/6-311++G (d, p) calculations is used to study the dehydration reaction mechanism of nitrilotriacetic acid (NTA). The corresponding stable configuration was gotten by optimizing the reactants, the transition state and the product, and analyzing the frequency and the natural bond orbital. Frequency analysis results of the transition state show that there is only one virtual band, and it is confirmed by analysis of the vibration and the intrinsic reaction coordinate. The results from the Gaussian03 calculation show that: NTA dehydration reaction as a means of microcosm is NTA→TS→P+H2O. The activation energy required and the energy of the reaction pro