Chemical Department, Belarusian State University, 14 Leningradskaya Str., 220006 Minsk, Belarus.
Research Institute for Physical Chemical Problems, Belarusian State University, 14 Leningradskaya Str., 220006 Minsk, Belarus.
Int J Mol Sci. 2024 Aug 9;25(16):8716. doi: 10.3390/ijms25168716.
Theoretical design of molecular superbases has been attracting researchers for more than twenty years. General approaches were developed to make the bases potentially stronger, but less attention was paid to the stability of the predicted structures. Hence, only a small fraction of the theoretical research has led to positive experimental results. Possible stability issues of extremely strong bases are extensively studied in this work using quantum chemical calculations on a high level of theory. Several step-by-step design examples are discussed in detail, and general recommendations are given to avoid the most common stability problems. New potentially stable structures are theoretically studied to demonstrate the future prospects of molecular superbases design.
理论上设计超分子碱已经吸引了研究者超过二十年。一般的方法被开发出来使碱基潜在更强，但对预测结构的稳定性关注较少。因此，只有一小部分理论研究导致了积极的实验结果。在这项工作中，使用量子化学计算在高水平理论上广泛研究了极强碱的可能稳定性问题。详细讨论了几个逐步设计实例，并给出了一般建议以避免最常见的稳定性问题。新的潜在稳定结构在理论上进行了研究，以展示超分子碱设计的未来前景。
