Graduate School of Science and Technology, Tokai University, Hiratsuka 259-1292, Kanagawa, Japan.
Department of Chemistry, Tokai University, Hiratsuka 259-1292, Kanagawa, Japan.
Molecules. 2021 Nov 21;26(22):7029. doi: 10.3390/molecules26227029.
A methylene blue (MB) indicator embedded in sodium alginate (SA) film was previously examined for detecting active oxygen species. In a previous study, spectrometry was used to identify and characterize the MB/SA complex. However, the decolorization mechanism was not fully assessed. In this study, our aim is to conduct computational calculations at the B3LYP/6-31G(d) level to clarify the exact types and positions of the interaction that cause the decolorization in MB. The results demonstrate that MB/SA interacts with carboxylates (-COO(superscript)-(superscript)) of SA and the N, C, and S atoms of MB, confirming previous experimental observations.
先前有研究将亚甲蓝（MB）指示剂嵌入海藻酸钠（SA）薄膜中，用于检测活性氧物种。在之前的研究中，使用光谱法来鉴定和表征 MB/SA 复合物。然而，其褪色机制并未得到充分评估。在本研究中，我们旨在通过 B3LYP/6-31G(d) 水平的计算计算，阐明导致 MB 褪色的确切类型和位置的相互作用。结果表明，MB/SA 与 SA 的羧酸盐（-COO(superscript)-(superscript)) 和 MB 的 N、C 和 S 原子相互作用，证实了先前的实验观察结果。
