当前位置: X-MOL 学术Mach. Learn. Sci. Technol. › 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.)
Thousands of reactants and transition states for competing E2 and S ##IMG## [http://ej.iop.org/images/2632-2153/1/4/045026/toc_mlstaba822ieqn1.gif] {$_\mathrm{N}$} 2 reactions
Machine Learning: Science and Technology ( IF 6.013 ) Pub Date : 2020-10-29 , DOI: 10.1088/2632-2153/aba822
Guido Falk von Rudorff , Stefan N Heinen , Marco Bragato , O Anatole von Lilienfeld

Reaction barriers are a crucial ingredient for first principles based computational retro-synthesis efforts as well as for comprehensive reactivity assessments throughout chemical compound space. While extensive databases of experimental results exist, modern quantum machine learning applications require atomistic details which can only be obtained from quantum chemistry protocols. For competing E2 and S ##IMG## [http://ej.iop.org/images/2632-2153/1/4/045026/mlstaba822ieqn2.gif] {$_\mathrm{N}$} 2 reaction channels we report 4,466 transition state and 143,200 reactant complex geometries and energies at MP2/6-311G(d) and single point DF-LCCSD/cc-pVTZ level of theory, respectively, covering the chemical compound space spanned by the substituents NO 2 , CN, CH 3 , and NH 2 and early halogens (F, Cl, Br) and hydrogen as nucleophiles and early halogens as leaving groups. Reactants are chosen such that the activation energy of the competi...

中文翻译:

成对的E2和S竞争的成千上万个反应物和过渡态## IMG ## [http://ej.iop.org/images/2632-2153/1/4/045026/toc_mlstaba822ieqn1.gif] {$ _ \ mathrm {N } $} 2个反应

对于基于第一原理的计算逆向合成工作以及整个化合物空间的综合反应性评估,反应壁垒都是至关重要的成分。虽然存在大量实验结果数据库,但现代量子机器学习应用程序需要原子细节,而这些细节只能从量子化学协议中获得。对于竞争性的E2和S,## IMG ## [http://ej.iop.org/images/2632-2153/1/4/045026/mlstaba822ieqn2.gif] {$ _ \ mathrm {N} $} 2个反应通道我们报告了分别在MP2 / 6-311G(d)和理论上的单点DF-LCCSD / cc-pVTZ水平上的4,466过渡态和143,200反应物复杂的几何形状和能量,涵盖了由取代基NO 2,CN跨越的化合物空间,CH 3和NH 2以及早期卤素(F,Cl,Br),氢为亲核试剂,早期卤素为离去基团。选择反应物以使竞争剂的活化能...
更新日期:2020-10-30
down
wechat
bug