Matches in SemOpenAlex for { <https://semopenalex.org/work/W2012011607> ?p ?o ?g. }
- W2012011607 endingPage "252" @default.
- W2012011607 startingPage "237" @default.
- W2012011607 abstract "A complete exploration of intramolecular hydrogen bonds (IHBs) has been undertaken using a combination of statistical analyses of the Cambridge Structural Database and computation of ab initio interaction energies for prototypical hydrogen-bonded fragments. Notable correlations have been revealed between computed energies, hydrogen-bond geometries, donor and acceptor chemistry, and frequencies of occurrence. Significantly, we find that 95% of all observed IHBs correspond to the five-, six- or seven-membered rings. Our method to predict a propensity for hydrogen-bond occurrence in a crystal has been adapted for such IHBs, applying topological and chemical descriptors derived from our findings. In contrast to intermolecular hydrogen bonding, it is found that IHBs can be predicted across the complete chemical landscape from a single optimized probability model, which is presented. Predictivity of 85% has been obtained for generic organic structures, which can exceed 90% for discrete classes of IHB." @default.
- W2012011607 created "2016-06-24" @default.
- W2012011607 creator A5055210419 @default.
- W2012011607 creator A5075487609 @default.
- W2012011607 creator A5086245095 @default.
- W2012011607 date "2010-03-16" @default.
- W2012011607 modified "2023-09-26" @default.
- W2012011607 title "Universal prediction of intramolecular hydrogen bonds in organic crystals" @default.
- W2012011607 cites W1968020257 @default.
- W2012011607 cites W1974733594 @default.
- W2012011607 cites W1975160033 @default.
- W2012011607 cites W1979368277 @default.
- W2012011607 cites W1980063820 @default.
- W2012011607 cites W1983131269 @default.
- W2012011607 cites W1984810585 @default.
- W2012011607 cites W1987261577 @default.
- W2012011607 cites W1987461087 @default.
- W2012011607 cites W1995696356 @default.
- W2012011607 cites W1996199098 @default.
- W2012011607 cites W1997757770 @default.
- W2012011607 cites W1999269416 @default.
- W2012011607 cites W2004076121 @default.
- W2012011607 cites W2007068681 @default.
- W2012011607 cites W2007357862 @default.
- W2012011607 cites W2008888239 @default.
- W2012011607 cites W2009979602 @default.
- W2012011607 cites W2011535215 @default.
- W2012011607 cites W2015907087 @default.
- W2012011607 cites W2017702218 @default.
- W2012011607 cites W2022412994 @default.
- W2012011607 cites W2025331820 @default.
- W2012011607 cites W2026207830 @default.
- W2012011607 cites W2030165061 @default.
- W2012011607 cites W2032842297 @default.
- W2012011607 cites W2038992055 @default.
- W2012011607 cites W2049196180 @default.
- W2012011607 cites W2051469879 @default.
- W2012011607 cites W2053211314 @default.
- W2012011607 cites W2053706787 @default.
- W2012011607 cites W2070822414 @default.
- W2012011607 cites W2073432517 @default.
- W2012011607 cites W2074204088 @default.
- W2012011607 cites W2075424059 @default.
- W2012011607 cites W2075845651 @default.
- W2012011607 cites W2076745720 @default.
- W2012011607 cites W2079268284 @default.
- W2012011607 cites W2081617616 @default.
- W2012011607 cites W2083487084 @default.
- W2012011607 cites W2086095230 @default.
- W2012011607 cites W2098622919 @default.
- W2012011607 cites W2100687599 @default.
- W2012011607 cites W2102060985 @default.
- W2012011607 cites W2117429323 @default.
- W2012011607 cites W2140695982 @default.
- W2012011607 cites W2156444371 @default.
- W2012011607 cites W2161239029 @default.
- W2012011607 cites W2227667343 @default.
- W2012011607 cites W2262916439 @default.
- W2012011607 cites W2263298170 @default.
- W2012011607 cites W2949350447 @default.
- W2012011607 cites W4237333612 @default.
- W2012011607 cites W4299689471 @default.
- W2012011607 cites W4300611374 @default.
- W2012011607 doi "https://doi.org/10.1107/s0108768110003988" @default.
- W2012011607 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20305358" @default.
- W2012011607 hasPublicationYear "2010" @default.
- W2012011607 type Work @default.
- W2012011607 sameAs 2012011607 @default.
- W2012011607 citedByCount "28" @default.
- W2012011607 countsByYear W20120116072012 @default.
- W2012011607 countsByYear W20120116072013 @default.
- W2012011607 countsByYear W20120116072014 @default.
- W2012011607 countsByYear W20120116072015 @default.
- W2012011607 countsByYear W20120116072016 @default.
- W2012011607 countsByYear W20120116072018 @default.
- W2012011607 countsByYear W20120116072019 @default.
- W2012011607 countsByYear W20120116072021 @default.
- W2012011607 countsByYear W20120116072022 @default.
- W2012011607 countsByYear W20120116072023 @default.
- W2012011607 crossrefType "journal-article" @default.
- W2012011607 hasAuthorship W2012011607A5055210419 @default.
- W2012011607 hasAuthorship W2012011607A5075487609 @default.
- W2012011607 hasAuthorship W2012011607A5086245095 @default.
- W2012011607 hasConcept C112887158 @default.
- W2012011607 hasConcept C11413529 @default.
- W2012011607 hasConcept C121332964 @default.
- W2012011607 hasConcept C147597530 @default.
- W2012011607 hasConcept C159467904 @default.
- W2012011607 hasConcept C166950319 @default.
- W2012011607 hasConcept C178213299 @default.
- W2012011607 hasConcept C178790620 @default.
- W2012011607 hasConcept C185592680 @default.
- W2012011607 hasConcept C192562407 @default.
- W2012011607 hasConcept C199360897 @default.
- W2012011607 hasConcept C2779892579 @default.
- W2012011607 hasConcept C2781285689 @default.
- W2012011607 hasConcept C2781442258 @default.
- W2012011607 hasConcept C32909587 @default.