In this work, a feasible method has been introduced for investigating the proton tunneling frequency in Naphthazarin (NZ). A two-dimensional potential energy surface which couples OH stretching with in-plane bending modes has been computed for a firmed skeleton geometry, at the B3LYP/6-31G**, B3LYP/6-311G**, B3LYP/6-311++G** and MP2/6-31G** levels. This potential energy function is used to calculate the tunneling frequency, OH stretching, and in-plane bending frequencies. By calculations at the MP2/6-31G** level, the tunneling frequency of 15.3 and 0.9 cm⁻¹ and the barrier height of 65.3 kJ/mol was obtained for light and deuterated NZ for the stepwise proton transfer, respectively. Also, the tunneling frequency of 0.8 and 0.0 cm⁻¹ and the barrier height of 127.3 kJ/mol were obtained for the light and deuterated NZ for the concerted pathway, respectively. The obtained results indicate that both stepwise and concerted proton transfers pathways are probable.

在这项工作中，引入了一种可行的方法来研究萘甲撒林（NZ）中质子隧穿的频率。已针对B3LYP / 6-31G **，B3LYP / 6-311G **，B3LYP / 6-311 +处牢固的骨架几何结构，计算了将OH拉伸与平面内弯曲模式耦合的二维势能面+ G **和MP2 / 6-31G **级别。该势能函数用于计算隧穿频率，OH拉伸和平面内弯曲频率。通过在MP2 / 6-31G **水平上的计算，对于逐步质子转移的轻质和氘化NZ，分别获得了15.3和0.9 cm ^-1的隧穿频率和65.3 kJ / mol的势垒高度。此外，隧穿频率为0.8和0.0 cm ^-1对于一致的途径，对于轻的和氘化的NZ，分别获得了127.3 kJ / mol的势垒高度。获得的结果表明，逐步的和协调的质子转移途径都是可能的。