The Journal of Organic Chemistry 2012, 77
Transannular Diels–Alder Reactivities of 14-Membered Macrocylic Trienes and Their Relationship with the Conformational Preferences of the Reactants: A Combined Quantum Chemical and Molecular Dynamics Study. Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem. Holger Kruse, Lars Goerigk, and Stefan Grimme.The Journal of Organic Chemistry 2013, 78 Why Do Five-Membered Heterocyclic Compounds Sometimes Not Participate in Polar Diels–Alder Reactions?. Journal of Chemical Theory and Computation 2014, 10 How Do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry?. Journal of Chemical Theory and Computation 2015, 11 Validation of the Direct-COSMO-RS Solvent Model for Diels–Alder Reactions in Aqueous Solution. Kolja Theilacker, David Buhrke, and Martin Kaupp.The Journal of Physical Chemistry A 2015, 119 Why trans- or cis-Dimethyl Fumarate Addition to 2,5-Dimethylpyrrole Gives Exclusively trans-7-Azanorbornane. Mian Wang, Hao Luo, Min Zhang, and Jianyi Wang.Dispersion Corrections Improve the Accuracy of Both Noncovalent and Covalent Interactions Energies Predicted by a Density-Functional Theory Approximation. Journal of Chemical Theory and Computation 2016, 12 Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties. Dral, Xin Wu, Lasse Spörkel, Axel Koslowski, and Walter Thiel. Journal of Chemical Theory and Computation 2017, 13 Transferable Atom-Centered Potentials for the Correction of Basis Set Incompleteness Errors in Density-Functional Theory. Journal of Chemical Theory and Computation 2018, 14 The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωB97M-V Approaches. Journal of Chemical Theory and Computation 2019, 15 Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections. Journal of Chemical Theory and Computation 2020, 16 Improved Basis-Set Incompleteness Potentials for Accurate Density-Functional Theory Calculations in Large Systems. Accurate Hybrid Density Functionals with UW12 Correlation. The Journal of Physical Chemistry A 2021, 125 Accuracy of DLPNO-CCSD(T): Effect of Basis Set and System Size. Isolde Sandler, Junbo Chen, Mackenzie Taylor, Shaleen Sharma, Junming Ho.ACS Sustainable Chemistry & Engineering 2021, 9 Biobased C6-Furans in Organic Synthesis and Industry: Cycloaddition Chemistry as a Key Approach to Aromatic Building Blocks. Journal of Chemical Theory and Computation 2022, 18 Protocol for Directing Nudged Elastic Band Calculations to the Minimum Energy Pathway: Nurturing Errant Calculations Back to Convergence. Ruttinger, Divya Sharma, Paulette Clancy. This article is cited by 82 publications. The thermochemical data obtained at the HF method is essentially identical to that obtained at B3LYP level. The present systematic study indicates that MP3/6-31G* is the minimum necessary level of theory to obtain reliable predictions both in terms of activation energies and in terms of reaction energies. However, the dynamic electron correlation is essential in obtaining correct activation energies. The changes as a function of basis set in energetics are rather small at B3LYP and MP3 levels, thus indicating that the 6-31G* basis set is adequate to model Diels−Alder reactions. The HF and MP2 methods are good only in reproducing the trends and fail in quantitative agreement. The hybrid density functional B3LYP and ab initio MP3 methods showed very good agreement with CCSD(T) results. Comparison of results with the available experimental data indicates that the CCSD(T) level with the 6-31G* basis set is adequate in obtaining quantitative answers, both in terms of activation barriers and reaction energies. Ab initio (SCF, MP2, MP3, and CCSD(T)) and DFT (B3LYP) calculations were done on a variety of five-membered cyclic dienes, (CH) 4X (X = CH 2, SiH 2, O, NH, PH, and S) with ethylene as a dienophile.
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