The molecular structural parameters and thermodynamic properties of trans–3,4–(methylenedioxy)cinnamic acid have been determined by B3LYP method by using 6–311++G** and cc–pVTZ basis sets. The vibrational frequencies of the compound have been precisely assigned, analysed and the theoretical results are compared with FT-IR and FT-Raman data. The energies of important MOs of the compound are also evaluated from DFT method. The frontier orbital energy gap (E_LUMO–E_HOMO) is found to be 4.1032 eV. The hydrogen and carbon chemical shifts are elaborately discussed. The dual descriptors Δf_k, Δs_k and Δω_k reveals that the order of reactivity towards nucleophilic attack is C1 > O13 > O12 > C3 > C8 > C6. The minimum and maximum limits of the electrostatic potential observed in MDCA is –1.448e × 10^–2(red) and +1.448e × 10^–2 (blue). Thus, the present investigation provides complete structural, vibrational and reactivity characteristics of the compound .

反式–3,4– （亚甲二氧基）肉桂酸的分子结构参数和热力学性质已通过B3LYP方法使用6–311 ++ G **和cc–pVTZ基组进行了测定。化合物的振动频率已精确分配，分析，并将理论结果与FT-IR和FT-Raman数据进行了比较。化合物的重要MO的能量也可以通过DFT方法进行评估。发现边界轨道能隙（E _LUMO –E _HOMO）为4.1032 eV。详细讨论了氢和碳的化学位移。双描述的Δf _ķ，△S _ķ和Δω _ķ揭示对亲核攻击的反应性顺序为C1> O13> O12> C3> C8> C6。在MDCA中观察到的静电势的最小和最大限制为–1.448e×10 ^–2（红色）和+ 1.448e×10 ^–2（蓝色）。因此，本研究提供了该化合物的完整的结构，振动和反应性特征。