Shahzadi Iram, Shaukat Aqsa, Zara Zeenat, Irfan Muhammad, Eliasson Bertil, Ayub Khurshid, Iqbal Javed
Department of Chemistry, University of Agriculture, Faisalabad, Pakistan.
Department of Chemistry, Umeå University, Umeå, Sweden.
Chirality. 2017 Oct;29(10):634-647. doi: 10.1002/chir.22737. Epub 2017 Aug 15.
Computing the optical rotation of organic molecules can be a real challenge, and various theoretical approaches have been developed in this regard. A benchmark study of optical rotation of various classes of compounds was carried out by Density Functional Theory (DFT) methods. The aim of the present research study was to find out the best-suited functional and basis set to estimate the optical rotations of selected compounds with respect to experimental literature values. Six DFT functional LSDA, BVP86, CAM-B3LYP, B3PW91, and PBE were applied on 22 different compounds. Furthermore, six different basis sets, i.e., 3-21G, 6-31G, aug-cc-pVDZ, aug-cc-pVTZ, DGDZVP, and DGDZVP2 were also applied with the best-suited functional B3LYP. After rigorous effort, it can be safely said that the best combination of functional and basis set is B3LYP/aug-cc-pVTZ for the estimation of optical rotation for selected compounds.
计算有机分子的旋光性可能是一项真正的挑战，在这方面已经开发了各种理论方法。通过密度泛函理论（DFT）方法对各类化合物的旋光性进行了基准研究。本研究的目的是找出最适合的泛函和基组，以便根据实验文献值估算所选化合物的旋光性。六种DFT泛函LSDA、BVP86、CAM-B3LYP、B3PW91和PBE应用于22种不同的化合物。此外，六种不同的基组，即3-21G、6-31G、aug-cc-pVDZ、aug-cc-pVTZ、DGDZVP和DGDZVP2也与最适合的泛函B3LYP一起应用。经过严格的努力，可以有把握地说，对于所选化合物的旋光性估算，泛函和基组的最佳组合是B3LYP/aug-cc-pVTZ。
