caa a22 4500 469053437 CHVBK 20180323132836.0 cr unu---uuuuu 170328e19920601xx s 000 0 eng 10.1007/BF00123381 doi (NATIONALLICENCE)springer-10.1007/BF00123381 Charge calculations in molecular mechanics. IX. A general parameterisation of the scheme for saturated halogen, oxygen and nitrogen compounds [Elektronische Daten] [Raymond Abraham, Guy Grant] Summary: The CHARGE2 program for the calculation of partial atomic charges has been amended to include bond parameters for a number of organic functional groups, including halogens, nitrogen and oxygen. These minor amendments to the original scheme produce dipole moments for the fluoro and chloro compounds which are in complete agreement with the observed values. The less complete data sets for the bromo and iodo compounds are also well reproduced, and the dipole moments of a variety of mixed halo compounds are now in better agreement with experiment than previously. The calculated dipole moments of the saturated nitrogen and oxygen compounds are now in much better agreement than in the original scheme, thus the revised parameterisation may be employed with confidence to predict the electrostatic energies of these compounds. Furthermore, the revised scheme now gives a precise proportionality between the charge on the proton in a CH group and the 1H chemical shift of the corresponding proton, allowing the general prediction, in principle, of 1H chemical shifts. In addition, attempts to include variable electronegativity in the α effect are described for fluoro compounds. ESCOM Science Publishers B.V, 1992 Partial atomic charges nationallicence Dipole moments nationallicence Haloalkanes nationallicence Alcohols nationallicence Ethers nationallicence Amines nationallicence Abraham Raymond Robert Robinson Laboratories, The Chemistry Department, University of Liverpool, L69 3BX, Liverpool, U.K. aut Grant Guy Robert Robinson Laboratories, The Chemistry Department, University of Liverpool, L69 3BX, Liverpool, U.K. aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/3(1992-06-01), 273-286 0920-654X 6:3<273 1992 6 10822 https://doi.org/10.1007/BF00123381 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00123381 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Abraham Raymond Robert Robinson Laboratories, The Chemistry Department, University of Liverpool, L69 3BX, Liverpool, U.K aut NATIONALLICENCE 700 1- Grant Guy Robert Robinson Laboratories, The Chemistry Department, University of Liverpool, L69 3BX, Liverpool, U.K aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/3(1992-06-01), 273-286 0920-654X 6:3<273 1992 6 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer