在晶体中绘制NO的运动图 [Fe ((Porph)) ((NO)) ((1-MeIm)) ]
Nathan J Silvernail1, Alexander Barabanschikov, J Timothy Sage
1Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, USA.
Journal of the American Chemical Society
|January 24, 2009
概括
铁氨酸酸酸联体表现出温度依赖的定向障碍. 分子间相互作用控制NO联体的运动,允许有限的方向和影响固态过渡.
科学领域:
- 无机化学 无机化学
- 固态化学 固态化学
- 晶体学 晶体学是指结晶学.
背景情况:
- (NO) 连接物定向障碍在铁酸盐中很普遍.
- 了解这种疾病对于表征铁酸盐复合物至关重要.
研究的目的:
- 分析铁氨酸酸盐中化连体的秩序/混乱现象.
- 为了研究非结合接触和分子间相互作用对NO联体导向的影响.
主要方法:
- 对多温度晶体学数据的分析.
- 使用半经验函数计算非结合接触和潜在能量.
- 密度函数理论 (DFT) 计算以确定旋转障碍.
主要成果:
- 非结合接触显示了与结构变化相关的温度依赖的变化.
- 分子间相互作用限制了NO配体的运动,限制了有限的方向.
- 范特霍夫分析允许对固态转换的自由能量和度进行评估.
结论:
- 固态相互作用决定了铁二烯酸盐中二烯酸的方向偏好.
- 这项研究提供了对NO连接物乱的动态和能量格局的见解.
- DFT计算揭示了NO方向对赤道债券距离的影响.
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