Chair and Department of Organic Chemistry, Faculty of Pharmacy, Poznan University of Medical Sciences, Grunwaldzka 6 Str., 60-780 Poznań, Poland.
Chair and Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Poznan University of Medical Sciences, Grunwaldzka 6 Str., 60-780 Poznań, Poland.
Int J Mol Sci. 2022 Dec 28;24(1):520. doi: 10.3390/ijms24010520.
The paper compares the experimental FT-IR, UV-vis, and H NMR spectra of isoconazole and bifonazole with the density functional theory (DFT) calculations using different functionals. The results were compared with previously reported data related to their analogue, posaconazole. The analysis of calculated IR spectra with use of CAM-B3LYP (isoconazole) or B3LYP (bifonazole) functionals shows good accordance with the experimental IR spectrum. The best compatibility between the experimental and theoretical UV spectra was observed with the use of B3LYP or wB97XD functionals for isoconazole or bifonazole, respectively. The reason for the difference in the UV-vis spectra of isoconazole and bifonazole was discussed based on linear response time-dependent DFT and natural bond orbital methods. The calculated H NMR spectrum shows that the DFT formalism, particularly the B3LYP functional, give an accurate description of the isoconazole and bifonazole chemical shifts.
本文比较了酮康唑和克霉唑的实验 FT-IR、UV-vis 和 H NMR 谱与不同函数的密度泛函理论（DFT）计算结果。并将其与先前报道的相关类似物泊沙康唑的数据进行了比较。使用 CAM-B3LYP（酮康唑）或 B3LYP（克霉唑）函数对计算的 IR 光谱进行分析，与实验 IR 光谱吻合较好。对于酮康唑和克霉唑，分别使用 B3LYP 或 wB97XD 函数可以获得实验和理论 UV 光谱之间的最佳兼容性。基于线性响应时间相关的 DFT 和自然键轨道方法，讨论了酮康唑和克霉唑的紫外可见光谱差异的原因。计算的 H NMR 谱表明，DFT 形式，特别是 B3LYP 函数，可以准确描述酮康唑和克霉唑的化学位移。
