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Estimation of optical rotation of γ‐alkylidenebutenolide, cyclopropylamine, cyclopropyl‐methanol and cyclopropenone based compounds by a Density Functional Theory (DFT) approach
Author(s) -
Shahzadi Iram,
Shaukat Aqsa,
Zara Zeenat,
Irfan Muhammad,
Eliasson Bertil,
Ayub Khurshid,
Iqbal Javed
Publication year - 2017
Publication title -
chirality
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.43
H-Index - 77
eISSN - 1520-636X
pISSN - 0899-0042
DOI - 10.1002/chir.22737
Subject(s) - density functional theory , chemistry , optical rotation , basis set , computational chemistry , basis (linear algebra) , benchmark (surveying) , methanol , rotation (mathematics) , set (abstract data type) , molecule , organic chemistry , computer science , artificial intelligence , mathematics , geometry , geodesy , programming language , geography
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.