A convenient and accurate method for predicting13C chemical shifts in organic molecules-Reference-Cited by-同舟云学术

A convenient and accurate method for predicting13C chemical shifts in organic molecules

Published:2018 Issue:7 Volume:42 Page:5024-5036
ISSN:1144-0546
Container-title:New Journal of Chemistry
language:en
Short-container-title:New J. Chem.

Author:

Abraham Raymond J.¹²³⁴^ORCID,Cooper M. Ashley¹²³⁴

Affiliation:

1. The Chemistry Department

2. University of Liverpool

3. Liverpool

4. UK

Abstract

¹³C chemical shifts of organic compounds including 5α-androstan-17-one are predicted by the MMFF94 semi-empirical and GIAO B3LYP/6-31G(d)ab initiomethods.

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Chemistry,Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2018/NJ/C8NJ00312B

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5. NMR Shieldings in Benzoyl and 2-Hydroxybenzoyl Compounds. Experimental versus GIAO Calculated Data

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