摘要
应用密度泛函理论对三氟化硼和水的反应进行了研究.在B3PW91/6-31++G(d,p)水平上优化了各驻点(反应物,中间体,过渡态和产物)的几何构型,并计算了它们的振动频率和零点振动能,并对能量进行了校正.计算结果表明,三氟化硼和水的反应比较复杂,产物除氟化氢外,还有硼酸,氟硼酸,硼氟氧酸等.
Using density functional theory（DFT）,the reaction of boron trifluoride with water was studied.At the B3PW91/6-31＋＋G（d,p） level of DFT,the geometries of all species（reactants,intermediates,transition states and products） were optimized and the vibration frequencies and zero point vibrational energies（ZPVE） were calculated.The energies of all species were obtained with the correction of ZPVE.The calculated results suggest that BF3 hydrolyzes to HF,H3BO3,H（BOF2） and HBF4,etc.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2010年第24期2559-2563,共5页
Acta Chimica Sinica
关键词
三氟化硼
水
密度泛函理论
反应机理
boron trifluoride
water
density functional theory
reaction pathway
