德克斯:对元素的价值数,氧化数,协调数,电子数和共价键类的量化和分布
1Department of Chemistry, The University of Sheffield, Sheffield S3 7HF, UK. m.winter@sheffield.ac.uk.
Dalton transactions (Cambridge, England : 2003)
|December 13, 2023
概括
切米德克斯 (Chemdex) 是一个新的数据库,包含超过7万种化合物. 它分析原子属性,揭示周期趋势,并为化学分类提供信息.
科学领域:
- 化学 化学 化学
- 晶体学 晶体学是指结晶学.
- 材料科学 材料科学 材料科学
背景情况:
- 化学化合物的数据库对于研究至关重要.
- 了解原子的特性及其周期性趋势是化学的基础.
研究的目的:
- 介绍Chemdex,一个全面的结晶学特征化合物的数据库.
- 开发软件来计算和分析这些化合物的原子性质.
- 探索这些属性的周期性及其对化学分类的影响.
主要方法:
- 编制了超过7万个结晶学特征化合物的数据库.
- 开发软件来计算原子分类:价值,氧化,协调,电子数,共价键类型和附加的原子集.
- 在周期表中使用百分比和热图分析了这些属性的分布.
主要成果:
- 在计算的原子性质中确定了明确的周期性趋势.
- 证明了这些属性的实用性,建议将和早期的动因子放在哪里.
- 提供了数据,以支持关于第三组成员资格和金属化物分配的讨论.
结论:
- 切米德克斯为探索原子性质和周期趋势提供了宝贵的资源.
- 对原子性质的分析可以完善我们对周期表和元素分类的理解.
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