Matches in SemOpenAlex for { <https://semopenalex.org/work/W3128671839> ?p ?o ?g. }
- W3128671839 endingPage "111119" @default.
- W3128671839 startingPage "111119" @default.
- W3128671839 abstract "In this work, an experimental and theoretical comparison of the crystal structure of both polymorphs of the title compound was achieved. Hirshfeld surface analysis (dnorm surface and two-dimensional fingerprint plots) which reveal the nature of intermolecular interactions for the title compounds were performed and discussed. The H∙∙∙H contacts were the major contributors to the Hirschfeld surface with 32.5% and 32.8% for Diclofenac (I) and Diclofenac (II), respectively. The contributions of the O∙∙∙H/H∙∙∙O (15.2%) and O∙∙∙H/H∙∙∙O (13.9%) interactions are smaller, but significant for the crystal architecture of Diclofenac (I) and Diclofenac (II), respectively. The quantum theory of atoms in molecules, reduced density gradient and natural bonds orbital studies was performed. The analysis showed the Cl∙∙∙π, H∙∙∙π, arene-CH∙∙∙Cl, and Cl∙∙∙Cl interactions as the main stabilizing forces of the crystal structure of polymorphs. The strength of the intermolecular hydrogen bond in Diclofenac (I) is greater than Diclofenac (II). The orbital origin of the hydrogen bond is attributed to the electron density transfer from the lone-pair of carbonyl oxygen in the carboxylic group to both, the intermolecular σ*(OH) from the carboxylic group and the intramolecular σ*(NH)." @default.
- W3128671839 created "2021-02-15" @default.
- W3128671839 creator A5017026118 @default.
- W3128671839 creator A5025294286 @default.
- W3128671839 creator A5059736458 @default.
- W3128671839 creator A5060132168 @default.
- W3128671839 creator A5083321107 @default.
- W3128671839 creator A5086221811 @default.
- W3128671839 date "2021-04-01" @default.
- W3128671839 modified "2023-10-03" @default.
- W3128671839 title "Polymorphs of 2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetic acid (Diclofenac): Differences from crystallography, Hirshfeld surface, QTAIM and NCIPlots" @default.
- W3128671839 cites W135584039 @default.
- W3128671839 cites W1966949133 @default.
- W3128671839 cites W1982071595 @default.
- W3128671839 cites W1982853547 @default.
- W3128671839 cites W1987727624 @default.
- W3128671839 cites W1992255438 @default.
- W3128671839 cites W1994161554 @default.
- W3128671839 cites W2012488984 @default.
- W3128671839 cites W2013176211 @default.
- W3128671839 cites W2016004632 @default.
- W3128671839 cites W2021720051 @default.
- W3128671839 cites W2029667189 @default.
- W3128671839 cites W2034631384 @default.
- W3128671839 cites W2037155785 @default.
- W3128671839 cites W2058552470 @default.
- W3128671839 cites W2065187572 @default.
- W3128671839 cites W2068301791 @default.
- W3128671839 cites W2068994203 @default.
- W3128671839 cites W2069118567 @default.
- W3128671839 cites W2093006946 @default.
- W3128671839 cites W2093981928 @default.
- W3128671839 cites W2104919283 @default.
- W3128671839 cites W2126437802 @default.
- W3128671839 cites W2131350133 @default.
- W3128671839 cites W2132525235 @default.
- W3128671839 cites W2135564530 @default.
- W3128671839 cites W2145538332 @default.
- W3128671839 cites W2149325493 @default.
- W3128671839 cites W2276598616 @default.
- W3128671839 cites W2284445835 @default.
- W3128671839 cites W255808519 @default.
- W3128671839 cites W2597516974 @default.
- W3128671839 cites W2625725107 @default.
- W3128671839 cites W2792336965 @default.
- W3128671839 cites W2793098911 @default.
- W3128671839 cites W2793972567 @default.
- W3128671839 cites W2809231663 @default.
- W3128671839 cites W2892783917 @default.
- W3128671839 cites W2904213512 @default.
- W3128671839 cites W2905122597 @default.
- W3128671839 cites W2911700253 @default.
- W3128671839 cites W2918912443 @default.
- W3128671839 cites W3080703638 @default.
- W3128671839 cites W3092466184 @default.
- W3128671839 cites W845143872 @default.
- W3128671839 doi "https://doi.org/10.1016/j.chemphys.2021.111119" @default.
- W3128671839 hasPublicationYear "2021" @default.
- W3128671839 type Work @default.
- W3128671839 sameAs 3128671839 @default.
- W3128671839 citedByCount "4" @default.
- W3128671839 countsByYear W31286718392021 @default.
- W3128671839 countsByYear W31286718392022 @default.
- W3128671839 countsByYear W31286718392023 @default.
- W3128671839 crossrefType "journal-article" @default.
- W3128671839 hasAuthorship W3128671839A5017026118 @default.
- W3128671839 hasAuthorship W3128671839A5025294286 @default.
- W3128671839 hasAuthorship W3128671839A5059736458 @default.
- W3128671839 hasAuthorship W3128671839A5060132168 @default.
- W3128671839 hasAuthorship W3128671839A5083321107 @default.
- W3128671839 hasAuthorship W3128671839A5086221811 @default.
- W3128671839 hasConcept C112887158 @default.
- W3128671839 hasConcept C115624301 @default.
- W3128671839 hasConcept C130188946 @default.
- W3128671839 hasConcept C147597530 @default.
- W3128671839 hasConcept C152365726 @default.
- W3128671839 hasConcept C166950319 @default.
- W3128671839 hasConcept C178790620 @default.
- W3128671839 hasConcept C185592680 @default.
- W3128671839 hasConcept C199360897 @default.
- W3128671839 hasConcept C2781285689 @default.
- W3128671839 hasConcept C32909587 @default.
- W3128671839 hasConcept C41008148 @default.
- W3128671839 hasConcept C46000676 @default.
- W3128671839 hasConcept C63385615 @default.
- W3128671839 hasConcept C71240020 @default.
- W3128671839 hasConcept C75079739 @default.
- W3128671839 hasConcept C8010536 @default.
- W3128671839 hasConceptScore W3128671839C112887158 @default.
- W3128671839 hasConceptScore W3128671839C115624301 @default.
- W3128671839 hasConceptScore W3128671839C130188946 @default.
- W3128671839 hasConceptScore W3128671839C147597530 @default.
- W3128671839 hasConceptScore W3128671839C152365726 @default.
- W3128671839 hasConceptScore W3128671839C166950319 @default.
- W3128671839 hasConceptScore W3128671839C178790620 @default.
- W3128671839 hasConceptScore W3128671839C185592680 @default.
- W3128671839 hasConceptScore W3128671839C199360897 @default.
- W3128671839 hasConceptScore W3128671839C2781285689 @default.