Matches in SemOpenAlex for { <https://semopenalex.org/work/W2025563275> ?p ?o ?g. }
- W2025563275 endingPage "453" @default.
- W2025563275 startingPage "442" @default.
- W2025563275 abstract "A cocrystal is only expected to form if it is thermodynamically more stable than the crystals of its components. To test whether this can be predicted with a current computational methodology, we compare the lattice energies of 12 cocrystals of 4-aminobenzoic acid, 8 of succinic acid and 6 of caffeine, with the sums of the lattice energies of their components. These three molecules were chosen for their potential use in pharmaceutical cocrystals and because they had sufficient determinations of cocrystals and corresponding partner crystal structures in the Cambridge Structural Database. The lattice energies were evaluated using anisotropic intermolecular atom−atom potentials, with the electrostatic model and the intramolecular energy penalty for changes in specified torsion angles derived from ab initio calculations on the isolated molecules. The majority of the cocrystals are calculated to be more stable than their components, but the energy difference is only large in a few of the cases where the partner molecule cannot hydrogen bond to itself. More typically, the cocrystal stabilization is comparable to polymorphic energy differences and some of the specifically identified errors in the computational modeling. The cocrystals will be more stable relative to the observed disordered structures of caffeine and the kinetically preferred polymorph of 4-aminobenzoic acid, highlighting kinetic factors that may be involved in cocrystal formation. Overall, it appears that cocrystal formation should generally be predictable by comparing the relative stability of the most stable cocrystal and its pure components found on the computed crystal energy landscapes, but this is often very demanding of the accuracy of the method used to calculate the crystal energy." @default.
- W2025563275 created "2016-06-24" @default.
- W2025563275 creator A5003474186 @default.
- W2025563275 creator A5060593554 @default.
- W2025563275 creator A5066060738 @default.
- W2025563275 creator A5079413471 @default.
- W2025563275 date "2008-11-24" @default.
- W2025563275 modified "2023-10-14" @default.
- W2025563275 title "Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? I. Comparison of Lattice Energies" @default.
- W2025563275 cites W159835482 @default.
- W2025563275 cites W1893570807 @default.
- W2025563275 cites W1964325908 @default.
- W2025563275 cites W1964634739 @default.
- W2025563275 cites W1964716529 @default.
- W2025563275 cites W1966255023 @default.
- W2025563275 cites W1966378346 @default.
- W2025563275 cites W1969616449 @default.
- W2025563275 cites W1973130560 @default.
- W2025563275 cites W1975160033 @default.
- W2025563275 cites W1975451163 @default.
- W2025563275 cites W1975861688 @default.
- W2025563275 cites W1976544366 @default.
- W2025563275 cites W1976926678 @default.
- W2025563275 cites W1982562853 @default.
- W2025563275 cites W1983131269 @default.
- W2025563275 cites W1990437209 @default.
- W2025563275 cites W1992071323 @default.
- W2025563275 cites W1992335012 @default.
- W2025563275 cites W1995008519 @default.
- W2025563275 cites W1995021925 @default.
- W2025563275 cites W1997048089 @default.
- W2025563275 cites W1998052281 @default.
- W2025563275 cites W1998898897 @default.
- W2025563275 cites W1999024729 @default.
- W2025563275 cites W2000051648 @default.
- W2025563275 cites W2001374569 @default.
- W2025563275 cites W2001564992 @default.
- W2025563275 cites W2008894253 @default.
- W2025563275 cites W2013027128 @default.
- W2025563275 cites W2014980908 @default.
- W2025563275 cites W2015073184 @default.
- W2025563275 cites W2017376257 @default.
- W2025563275 cites W2017399877 @default.
- W2025563275 cites W2018344188 @default.
- W2025563275 cites W2025155883 @default.
- W2025563275 cites W2030523365 @default.
- W2025563275 cites W2032149549 @default.
- W2025563275 cites W2032441309 @default.
- W2025563275 cites W2032842297 @default.
- W2025563275 cites W2035818712 @default.
- W2025563275 cites W2038209465 @default.
- W2025563275 cites W2039807526 @default.
- W2025563275 cites W2043872854 @default.
- W2025563275 cites W2044091670 @default.
- W2025563275 cites W2045600102 @default.
- W2025563275 cites W2047119493 @default.
- W2025563275 cites W2047652297 @default.
- W2025563275 cites W2048205231 @default.
- W2025563275 cites W2050457332 @default.
- W2025563275 cites W2051648572 @default.
- W2025563275 cites W2053391627 @default.
- W2025563275 cites W2056293753 @default.
- W2025563275 cites W2056706988 @default.
- W2025563275 cites W2056970214 @default.
- W2025563275 cites W2058210013 @default.
- W2025563275 cites W2058811991 @default.
- W2025563275 cites W2062776986 @default.
- W2025563275 cites W2065172707 @default.
- W2025563275 cites W2065919066 @default.
- W2025563275 cites W2069325510 @default.
- W2025563275 cites W2073635116 @default.
- W2025563275 cites W2074411126 @default.
- W2025563275 cites W2074810776 @default.
- W2025563275 cites W2075177835 @default.
- W2025563275 cites W2076847917 @default.
- W2025563275 cites W2078545745 @default.
- W2025563275 cites W2080238534 @default.
- W2025563275 cites W2080810400 @default.
- W2025563275 cites W2081930917 @default.
- W2025563275 cites W2081957849 @default.
- W2025563275 cites W2083820040 @default.
- W2025563275 cites W2084377411 @default.
- W2025563275 cites W2085502216 @default.
- W2025563275 cites W2086571738 @default.
- W2025563275 cites W2086945873 @default.
- W2025563275 cites W2087150279 @default.
- W2025563275 cites W2087668916 @default.
- W2025563275 cites W2090115049 @default.
- W2025563275 cites W2090727328 @default.
- W2025563275 cites W2092788021 @default.
- W2025563275 cites W2094756248 @default.
- W2025563275 cites W2095828547 @default.
- W2025563275 cites W2096035499 @default.
- W2025563275 cites W2102690642 @default.
- W2025563275 cites W2104205988 @default.
- W2025563275 cites W2107826009 @default.
- W2025563275 cites W2114643453 @default.
- W2025563275 cites W2126394487 @default.