The Prediction of Amino Proton Chemical Shifts Using Optimally Selected Wave Function

作者：Shaghaghi Hoora; Iravani Maryam; Tafazzoli Mohsen^*

来源：Concepts in Magnetic Resonance: Part A , 2011, 38A(2): 25-32.

DOI：10.1002/cmr.a.20204

• amine
• gas-phase (HNMR)-H-1 chemical shift
• GIAO
• factorial design
• MP2
• DFT

Gas phase amino proton chemical shifts in the 54 of amines have been predicted using Gauge-independent atomic orbital (GIAO) method and optimally selected wave function. The effects of electron correlation, triple-x valance shell, diffuse function, and polarization function on calculated amino proton chemical shifts have been investigated using factorial design as a multivariate technique. Different optimized wave functions for different groups of amines were recommended. A wave function as the best level of the theory is proposed for homologue amines covered. In this context, B3LYP/6-311+G and HF/6-311+G wave functions have been recommended as the best and the most efficient level of theory for calculating amino proton chemical shifts of alkylamines and arylamines respectively.

• 出版日期2011-3