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The prediction of amino proton chemical shifts using optimally selected wave function

Shaghaghi, H ; Sharif University of Technology | 2011

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  1. Type of Document: Article
  2. DOI: 10.1002/cmr.a.20204
  3. Publisher: 2011
  4. Abstract:
  5. 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-ξ 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
  6. Keywords:
  7. Amine ; DFT ; Factorial design ; Gas-phase 1HNMR chemical shift ; GIAO ; MP2
  8. Source: Concepts in Magnetic Resonance Part A: Bridging Education and Research ; Volume 38 A, Issue 2 , 2011 , Pages 25-32 ; 15466086 (ISSN)
  9. URL: http://onlinelibrary.wiley.com/doi/10.1002/cmr.a.20204/abstract;jsessionid=A679193F06986875315B9D6E725F6DC3.f04t04