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3D Conformer Proton NMR Prediction
CHARGE
The CHARGE program from Professor Ray Abraham of the University of Liverpool
has been under development for over 20 years and offers Proton NMR prediction based upon partial atomic charges and steric
interactions. The program offers the first quantitative prediction
of the proton chemical shifts of a variety of organic compounds.
The program works by first generating 3D conformers from a 2D structure through a choice of force fields and then predicting
proton spectra for all the conformers. The program works by looking at functional groups which have been parametrised
by Professor Abraham.
Background Reading
Over the years Professor Abraham has produced many papers on the CHARGE program. They can be downloaded by clicking on the titles below:
- Part 1 - Proton resonance spectra and geometries of norbornene, norbornane and adamantane
- Part 2 - Bromine SCS in rigid molecules
- Part 3 - Carbonitrile SCS in rigid molecules
- Part 4 - 1H SCS in some 2-substituted norbornanes and bornanes
- Part 5 - The non active nature of fluro alkenes
- Part 6 - Chemical shifts of substituted alkanes
- Part 7 - C-C bond anisotropy and the methyl effect
- Part 8 - Aliphatic fluoro compounds
- Part 9 - Aliphatic chloro compounds
- Part 10 - Aliphatic bromo and iodo compounds
- Part 11 - C-C bond anisotropy investigation
- Part 12 - Ethers
- Part 13 - Aliphatic ketones
- Part 14 - Chemical shifts of aromatic hydrocarbons and substituted benzenes
- Part 15 - Chemical shifts of nitriles
- Part 16 - Chemical shifts of acetylenes
- Part 17 - Chemical shifts of alkenes
- Part 18 - Ring currents and π-electron effects in hetero-aromatics
- Part 19 - Chemical shifts of aromatic aldehydes and ketones
- Part 20 - Through space effects of halogens
- Part 21 - Esters - a modelling and ab initio investigation
- Part 22 - Alcohols,Diols and Inositols
- Part 23 - DMSO vs CHCL3 solvent
- Part 24 - 3-exo and 3-endo norbornanones
- Part 25 - H-bonding in Phenols,a theoretical and experimental analysis
- Part 26 - Aliphatic and Aromatic Amines, 1H SCS