Ab Initio and Density Functional Calculations of 19F NMR Chemical Shifts for Models of Carbonic Anhydrase Inhibitors
Author:
Affiliation:
1. Department of Chemistry, Swarthmore College, Swarthmore, Pennsylvania 19081
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp000785v
Reference63 articles.
1. Preparation, 13C NMR/DFT/IGLO Study of Benzylic Mono- and Dications, and Attempted Preparation of a Trication1
2. Density Functional Theory/GIAO Studies of the 13C, 15N, and 1H NMR Chemical Shifts in Aminopyrimidines and Aminobenzenes: Relationships to Electron Densities and Amine Group Orientations
3. Ab initio IGLO studies of the conformational dependencies of .alpha.-, .beta.-, and .gamma.-substituent effects in the carbon-13 NMR spectra of aliphatic and alicyclic hydrocarbons
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3. An approach to evaluation of 19F-NMR chemical shifts via basis functions analysis in fluorinated small compounds;Concepts in Magnetic Resonance Part A;2012-08
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