Cu(CH3COO)2分子的解离及其产物合成CuCrO2分子

Cu(CH₃COO)₂分子的解离及其产物合成CuCrO₂分子

摘要: 研究醋酸铜Cu(CH₃COO)₂分子的解离过程及其解离产物与三氧化二铬Cr₂O₃合成CuCrO₂的微观过程. 采用CCSD(T)6-311++G(d,p)和M06-2x/6-311++G（d,p)方法分别计算反应物醋酸铜Cu(CH₃COO)₂分子单点能和频率，并计算反应物受热分解的过程，寻找解离的过渡态. 最后研究了分解产物Cu₂O和Cr₂O₃合成铬酸铜CuCrO₂分子.

Abstract: In this study, the dissociation process of Cu (CH₃COO)₂ and its dissociation products react with dichromium trioxide Cr₂O₃ to synthesize CuCrO₂ were studied. The single-point energy and frequency of Cu (CH₃COO)₂ were calculated by CCSD (t)6-311 + G (D, p) and M06-2x/6-311 + g (D, p) methods, and the thermal decomposition process of the reactant was calculated to find the transition state. Finally, the process of CuCrO₂ synthesized from the decomposition products of Cr₂O₃ and Cu₂O were studied.