当前位置: X-MOL 学术J. Math. Chem. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
A new scale of atomic static dipole polarizability invoking other periodic descriptors
Journal of Mathematical Chemistry ( IF 1.7 ) Pub Date : 2019-08-06 , DOI: 10.1007/s10910-019-01055-8
Hiteshi Tandon , Tanmoy Chakraborty , Vandana Suhag

Knowledge of the nature of a chemical reactivity descriptor holds immense value to theoretical scientists. An appreciable number of works have been carried out in this realm. Polarizability (α) is one amongst such constructs. Fundamentally, it is a linear response of a systems electron cloud to an external applied electric field. The concept of polarizability is being widely adopted in the contemporary world of chemistry; however a suitable scale of measurement of atomic polarizability is still to be designed. In this work, an ansatz to compute atomic static dipole polarizability is proposed considering the conjoint action of absolute radius (r) and electronegativity (χ) for 103 elements of periodic table. We have evaluated the data invoking regression analysis. The computed data mirrors the periodicity remarkably satisfying all the sine qua non of a standard scale of polarizability. It presents an excellent quantitative correlation with ionization energy. Further, molecular polarizability (αm) is determined conceptualizing the property of additivity. A superior correlation between theoretical vis-à-vis existing molecular polarizabilities is observed.

中文翻译:

引用其他周期描述符的原子静态偶极极化率的新尺度

了解化学反应性描述符的性质对理论科学家具有巨大价值。在这个领域已经进行了相当多的工作。极化率 (α) 是此类结构之一。从根本上说,它是系统电子云对外部施加电场的线性响应。极化率的概念在当代化学界被广泛采用;然而,原子极化率的合适测量尺度仍有待设计。在这项工作中,考虑到元素周期表中 103 种元素的绝对半径 (r) 和电负性 (χ) 的共同作用,提出了一种计算原子静态偶极极化率的 ansatz。我们已经评估了调用回归分析的数据。计算出的数据反映了非常满足标准极化尺度的所有必要条件的周期性。它与电离能呈现出极好的定量相关性。此外,分子极化率 (αm) 是通过概念化可加性属性来确定的。观察到理论与现有分子极化率之间的优越相关性。
更新日期:2019-08-06
down
wechat
bug