摘要翻译：
化学活动的全局描述符：电离势IP，电子亲和能EA,化学势mu，绝对电负性chi，分子硬度eta和柔软度S,亲电性指数omega,娜，K,Ag，Cu，Ca,汞，光盘，利用量子化学计算方法测定了气相和水介质中的锌，用DFT B3LYP方法和QZVP基组计算了HOMO和LUMO能级，它可以精确计算氰化氢及其盐，娜，Ca）和重(K，Ag，Cu，光盘，汞，结果表明，虽然EA参数大致确定了所考虑的氰化物的LD50值，ω-描述子与氰化物LD50和水解N度的乘积有关，因此，提出的理论LD50CN(omega)函数与nLD50集体变量是相互联系的，而LD50(EA)直接接近LD50，表明氰化物的毒性随EA的增加而减少，ω-值。所进行的计算表明，一些实验确定的LD50(Exp)是不正确的(AgCN)或不准确的(Cd(CN)2)，需要修正。将理论估计的LD50(omega)与NOAEL毒性参数进行比较，表明它们与LD50(EA)和LD50(Exp)有很好的相关性，分别表现出较低和边缘的相关性。
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英文标题：
《Theoretical Modeling of Structure-Toxicity Relationship of Cyanides》
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作者：
Marcin Molski
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最新提交年份：
2021
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分类信息：

一级分类：Physics        物理学
二级分类：Chemical Physics        化学物理学
分类描述：Experimental, computational, and theoretical physics of atoms, molecules, and clusters - Classical and quantum description of states, processes, and dynamics; spectroscopy, electronic structure, conformations, reactions, interactions, and phases. Chemical thermodynamics. Disperse systems. High pressure chemistry. Solid state chemistry. Surface and interface chemistry.
原子、分子和团簇的实验、计算和理论物理-状态、过程和动力学的经典和量子描述；光谱学，电子结构，构象，反应，相互作用和相。化学热力学。分散系统。高压化学。固态化学。表面和界面化学。
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一级分类：Quantitative Biology        数量生物学
二级分类：Other Quantitative Biology        其他定量生物学
分类描述：Work in quantitative biology that does not fit into the other q-bio classifications
不适合其他q-bio分类的定量生物学工作
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英文摘要：
  The global descriptors of chemical activity:ionization potential IP, electron affinity EA, chemical potential mu, absolute electronegativity chi, molecular hardness eta and softness S,electrophilicity index omega for cyanides X(CN)k with X=H, Na, K, Ag, Cu, Ca, Hg, Cd, Zn in the gas phase and water medium have been determined by taking advantage of the quantum-chemical computations.To this aim, the HOMO and LUMO energy levels were calculated using DFT B3LYP method and QZVP (Valence Quadruple-Zeta Polarization) basis set, which enables precise calculations for hydrogen cyanide and its salts containing both light (H, Na, Ca) and heavy (K, Ag, Cu, Cd, Hg, Zn) atoms.The results obtained indicate that while the EA-parameter roughly determines the LD50 values for the cyanides considered, the omega-descriptor is related rather to the product of cyanide LD50 and hydrolysis n-degree.Hence,the theoretical LD50CN(omega) function proposed is interconnected with the nLD50 collective variable, whereas LD50(EA)directly approximates LD50 indicating that the toxicity of cyanides decreases with increasing EA, omega-values.The calculations carried out suggest that some of the LD50(Exp)experimentally determined are incorrect (AgCN) or inaccurate (Cd(CN)2) and require revision.Comparison of the theoretically estimated LD50(omega) with NOAEL toxicity parameters indicates that they are well correlated in contrast to LD50(EA) and LD50(Exp), exhibiting lower and marginal degrees of correlation, respectively.
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PDF链接：
https://arxiv.org/pdf/2104.10031