Calculation of 13C Nuclear Magnetic Shielding Constants Using Optimally Selected Basis Functions in 4-(phenyl) Acetyl Morpholine☆

Add time:08/19/2019    Source:sciencedirect.com

The wave functions for calculation of 13C nuclear magnetic shielding tensors of this molecule have been optimally selected using factorial design as a multivariate method. The calculating of 13C shielding constants engaged the Gaussian 03 implementation of the GIAO by using 16 different basis sets at both the Hartree-Fock (HF) and density functional levels of theories (DFT).The outcomes of GIAO technique using the planned wave functions are in a good linear correlation between the calculated chemical shielding tensors and experimental values. Consequently, the B3LYP method owns better data.

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