In the present work, an exhaustive conformational search of N-[4-[[(2-Amino-5-formyl-(6S)-3,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid disodium salt (L-SF) has been preformed. The optimized structure of the molecule, vibrational frequencies and NMR spectra studies have been calculated by density functional theory (DFT) using B3LYP method with the 6-311++G (d, p) basis set. IR and FT-Raman spectra for L-SF have been recorded in the region of 400–4000 cm⁻¹ and 100–3500 cm⁻¹, respectively. ¹³C and ¹H NMR spectra were recorded and ¹³C and ¹H nuclear magnetic resonance chemical shifts of the molecule were calculated based on the gauge-independent atomic orbital (GIAO) method. Finally all of the calculation results were applied to simulate IR, Raman, ¹H NMR and ¹³C NMR spectrum of the title compound which showed excellent agreement with observed spectrum. Furthermore, reliable vibrational assignments which have been made on the basis of potential energy distribution (PED) and characteristic vibratinonal absorption bands of the title compound in IR and Raman have been figured out. HOMO–LUMO energy and Mulliken atomic charges have been evaluated, either.

在目前的工作中，对N- [4-[[（2-Amino-5-formyl-（6S）-3,4,5,6,7,8-hexahydro-4-oxo-6-已经制备了蝶啶基）甲基]氨基]苯甲酰基] -L-谷氨酸二钠盐（L-SF）。分子的优化结构，振动频率和NMR光谱研究已通过密度泛函理论（DFT）使用6-311 ++ G（d，p）基集的B3LYP方法进行了计算。L-SF的IR和FT-拉曼光谱分别记录在400-4000 cm ^-1和100-3500 cm ^-1范围内。^记录13 C和¹ H NMR谱图，¹³ C和¹基于不依赖于轨距的原子轨道（GIAO）方法计算分子的H核磁共振化学位移。最后，所有计算结果均用于模拟标题化合物的IR，拉曼，¹ H NMR和¹³ C NMR光谱，与观察到的光谱非常吻合。此外，已经确定了基于IR和Raman中标题化合物的势能分布（PED）和特征性振动吸收带进行的可靠振动分配。均已评估了HOMO-LUMO能量和Mulliken原子电荷。