考虑色散的计算方法通常用Grimme的D3方法，这种方法得到的参数是基于气相的数据和气相的计算方法，而应用到溶液中总是存在一些问题。第一个问题，需要考虑溶剂-溶质的色散，采用的方法是F. Floris and J. Tomasi , Evaluation of the Dispersion Contribution to the Solvation Energy. A Simple Computational Model in the Continuum Approximation, J. Comput. Chem., 1989, 10 , 616 —627，Gaussian程序中只包含溶剂表中的前25个溶剂分子（见Gaussian手册），我们现在已经又加入了一些Gaussian程序中有但不能计算溶剂-溶质色散的溶剂，如1，2，4-trimethylbenzene, 1,4-dioxane, 2-methyl-2-propanol, N,N-dimethylacetamide,O-xylene, P-xylene,2-propanol, anisol,aceticacid, formacid, ethylethanoate, ethylmethanoate, n,n-dimethylacetamide, n,n-dimethylformamide, n-octane, perfluorobenzene,pyridine, trans-decaline, 以及Gaussian程序没有的溶剂， 如HFIP, 2-methyl-2-butanol, trifluroaceticacid, triflurotoluene 等，如需要其它溶剂分子也可以加入。这种方法我们已经对一些体系进行验证，在考虑溶液平动熵校正的情况下，计算结果比较符合实际。如：

（1）S.-J. Li, W. Fang, J. O. Richardson, D.-C. Fang*, Tunnelling assisted hydrogen elimination mechanisms of FeCl3/TEMPO, Chem. Comm., 58, 565(2022).   DoI: 10.1039/D1CC06035J

（2）H.-J. Long, L. Zhang, B. Lian, D.-C. Fang*, DFT study on the ruthenium-catalyzed decarbonylative annulation of an alkyne with a

six-membered hydroxychromone via C–H/C–C activation, Org. Chem. Front., 9, 1056(2022).   DOI: 10.1039/d1qo01786a    

   (3) Z.-H. Wu, D.-C. Fang*, DFT study on ruthenium-catalyzed N-methylbenzamide-directed 1,4-addition of the ortho C–H bond to maleimide via C–H/C–C activation, Org. Chem. Front., 9,6808-6816(2022). 10.1039/D2QO01487D

 (4)X.-R. Zhu, D.-C. Fang*, DFT DFT study on stereoselective Rh-catalyzed intramolecular [2 + 2 + 2] cycloaddition of allene–ene–ynes, Org. Chem. Front.,10,2624(2023).  DOI: 10.1039/d3qo00363a

 (5)S.-C. Liu, D.-C. Fang*, DFT Studies on Mechanisms of Carboamination/Diamination of Unactivated Alkenes Mediated by Pd(IV) Intermediates, J. Org. Chem. , 88, 14540(2023). DOI: 10.1021/acs.joc.3c01561

 (6)X.-R. Zhu, D.-C. Fang*, DFT studies on the reaction mechanism of Ru(II)-catalyzed the C−H activation of aromatic amide and alkylation of non-active olefins, Comput. Theoret. Chem., 1229,114339(2023). DOI: 10.1016/j.comptc.2023.114339

 (7). L.-F. Yao, L. Zhang, D.-C. Fang*, Theoretical exploration of Rh/Cu cooperative catalysis in C−H allylation of benzamide with 1,3-diene, Organometallics, 43, 495(2024). DOI: 10.1039/d1qo01786a

 (8) D.-Y. Liu, D.-C. Fang*, Theoretical Study on the Mechanism of Ru(II)-Catalyzed Intermolecular [3 + 2] Annulation between o-Toluic Acid and 3,5-Bis(trifluoromethyl)benzaldehyde: Octahedral vs. Trigonal Bipyramida, J. Org. Chem.,  in press. DOI: 10.1021/acs.joc.4c01461

    我们现在发现实际上处理溶质-溶质色散，溶剂-溶质色散在两个分子的作用区域只有1/2是属于溶质分子的（见左图），即达到热力学平衡。实际上，对于一个分子来说，溶质色散与溶剂-溶质色散需要一起来考虑，即溶质分子色散在溶液中也只能取1/2（见右图蓝色部分），具体可以见：

(1)S.-C. Liu, X.-R. Zhu, D.-Y. Liu, D.-C. Fang*,  DFT calculations on the solutional systems--solvation energy, dispersion energy and entropy, Phys. Chem. Chem. Phys., 25, 913-931(2023). DOI:10.1039/D2CP04720A

(2) D.-C. Fang*,S.-C. Liu, D.-Y. Liu, X.-R. Zhu The treatment of dispersion terms for solution systems, Phys. Chem. Chem. Phys.,25,19422(2023). DOI: 10.1039/D3CP02733C

      还有其它一些工作已经完成待发表。