MNDO的费曼色散校正扩展至氟、氯、溴和碘。

The Feynman dispersion correction for MNDO extended to F, Cl, Br and I.

作者信息

Kriebel Maximilian, Heßelmann Andreas, Hennemann Matthias, Clark Timothy

机构信息

Computer-Chemistry Center, Department of Chemistry and Pharmacy, Friedrich-Alexander-University Erlangen-Nürnberg, Nägelsbachstraße 25, 91052, Erlangen, Germany.

Chair of Theoretical Chemistry, Department of Chemistry and Pharmacy, Friedrich-Alexander-University Erlangen-Nürnberg, Egerlandstraße 3, 91058, Erlangen, Germany.

出版信息

J Mol Model. 2019 May 11;25(6):156. doi: 10.1007/s00894-019-4038-z.

DOI:10.1007/s00894-019-4038-z

PMID:31079256

Abstract

The recently introduced "Feynman" dispersion correction for MNDO (MNDO-F) has been extended to include the elements fluorine, chlorine, bromine and iodine and the original parameterization for hydrogen, carbon, nitrogen and oxygen improved by allowing individual damping radii for the elements. MNDO-F gives a root-mean-square deviation to reference interaction energies of 0.35 kcal mol for the complete parameterization dataset of H, C, N, O, F, Cl, Br and I containing compounds. Graphical Abstract The electrostatic potential at the 0.001 a.u. isodensity surface of the π-complex between benzene and 1,3,5-triodobenzene calculated at the MNDO-F optimized geometry.

摘要

最近引入的用于MNDO的“费曼”色散校正（MNDO-F）已扩展到包括氟、氯、溴和碘元素，并且通过为这些元素设定单独的阻尼半径，改进了氢、碳、氮和氧的原始参数化。对于包含H、C、N、O、F、Cl、Br和I化合物的完整参数化数据集，MNDO-F给出的与参考相互作用能的均方根偏差为0.35 kcal/mol。图形摘要在MNDO-F优化几何结构下计算得到的苯与1,3,5-三碘苯之间π络合物在0.001 a.u.等密度面上的静电势。