预测N-化物胺与3,5-二甲基胺的共同晶体结构
Zahrasadat Momenzadeh Abardeh1, Faezeh Bahrami2, Artem R Oganov1
1Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Moscow, 121205, Russian Federation.
概括
晶体结构预测揭示了N-化物胺和3,5-二甲基胺之间的共同晶体形成对于和衍生物是可能的. 强大的N-X...N相互作用是这些晶体结构的关键驱动因素.
科学领域:
- 固态化学 固态化学
- 晶体学 晶体学是指结晶学.
- 计算化学是一种计算化学.
背景情况:
- 共同晶体是由两种或多种不同分子组成的结晶固体,在定义的固态度比率中.
- N-化物胺和3,5-二甲胺是有机化合物,具有分子间相互作用的潜力.
- 了解共同晶体形成对于材料科学和药物开发至关重要.
研究的目的:
- 通过计算方法研究N-化甲胺 (N-甲胺,N-甲胺,N-甲胺,N-甲胺) 和3,5-二甲胺之间共同晶体形成的潜力.
- 预测和分析由此产生的晶体结构,并确定关键的分子间相互作用.
- 评估不同素替代剂的共同晶体形成的可行性.
主要方法:
- 使用了晶体结构预测 (CSP) 计算.
- 计算机建模用于生成和排名潜在的共同晶体结构.
- 进行了分子间相互作用,特别是N-X...N键的分析.
- 与剑桥结构数据库中的现有实验数据进行比较.
主要成果:
- 预测了N-甲胺 (nbp) 与3,5-二甲胺 (35DMP) 的共同晶体结构,并与已知的实验结构 (VELXES) 相匹配.
- 一个可能的共同晶体结构被提出为N-iodophthalimide (nip) 与35DMP.
- 预测N-chlorofthalimide (ncp) 和35DMP之间的共同晶体形成是不可能的.
- 强大的N-X...N相互作用被确定为控制这些共同晶体的稳定性和形成的重要因素.
结论:
- 计算式晶体结构预测是探索共同晶体形成的可行方法.
- N-X...N相互作用的存在和强度是成功形成N-化物胺-35DMP联合晶体的关键决定因素.
- 共同晶体的形成取决于特定的素替代物,和衍生物比衍生物的倾向更高.
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