Matches in SemOpenAlex for { <https://semopenalex.org/work/W4212778832> ?p ?o ?g. }
- W4212778832 endingPage "643" @default.
- W4212778832 startingPage "631" @default.
- W4212778832 abstract "Using the molecular tailoring approach, a total energy scale for the push-pull effect in the range from -40 to 100 kcal/mol is created for the wide series of neutral, charged and doubly charged compounds on the chalcone platform. Taking into account similar energy scale for hydrogen bonds, the strength of the push-pull effect is ranked in the seven categories, ranging from negative (anti-push-pull) to very weak and very strong push-pull effect. It is demonstrated that the molecular properties of chalcone can be tuned prior synthesis due to the created energy scale for the push-pull effect. The single bonds of the π-spacer in the chalcones are shortened, the double ones are lengthened, and the C=O bond vibrations are red shifted when the push-pull effect is enhanced along the energy scale. The HOMO and LUMO energies change systematically while the HOMO-LUMO energy gap narrows as the strength of the push-pull effect increases." @default.
- W4212778832 created "2022-02-24" @default.
- W4212778832 creator A5015252072 @default.
- W4212778832 creator A5046534065 @default.
- W4212778832 date "2022-02-17" @default.
- W4212778832 modified "2023-09-27" @default.
- W4212778832 title "Guide to tuning the chalcone molecular properties based on the push‐pull effect energy scale created via the molecular tailoring approach" @default.
- W4212778832 cites W1206505858 @default.
- W4212778832 cites W1934883115 @default.
- W4212778832 cites W1964094071 @default.
- W4212778832 cites W1976034077 @default.
- W4212778832 cites W1981111904 @default.
- W4212778832 cites W1992834851 @default.
- W4212778832 cites W1996202055 @default.
- W4212778832 cites W1996287193 @default.
- W4212778832 cites W2001347538 @default.
- W4212778832 cites W2016843600 @default.
- W4212778832 cites W2017453854 @default.
- W4212778832 cites W2017476222 @default.
- W4212778832 cites W2017913163 @default.
- W4212778832 cites W2020948864 @default.
- W4212778832 cites W2025232789 @default.
- W4212778832 cites W2037269372 @default.
- W4212778832 cites W2038187498 @default.
- W4212778832 cites W2046114686 @default.
- W4212778832 cites W2052143266 @default.
- W4212778832 cites W2053883744 @default.
- W4212778832 cites W2054164390 @default.
- W4212778832 cites W2081426695 @default.
- W4212778832 cites W2084089671 @default.
- W4212778832 cites W2092646120 @default.
- W4212778832 cites W2094395502 @default.
- W4212778832 cites W2107769258 @default.
- W4212778832 cites W2119351746 @default.
- W4212778832 cites W2124779066 @default.
- W4212778832 cites W2125297144 @default.
- W4212778832 cites W2160790360 @default.
- W4212778832 cites W2318716890 @default.
- W4212778832 cites W2335278450 @default.
- W4212778832 cites W2396248864 @default.
- W4212778832 cites W2548947386 @default.
- W4212778832 cites W2602155142 @default.
- W4212778832 cites W2606623907 @default.
- W4212778832 cites W2613820968 @default.
- W4212778832 cites W2757935465 @default.
- W4212778832 cites W2760412909 @default.
- W4212778832 cites W2769090679 @default.
- W4212778832 cites W2777809801 @default.
- W4212778832 cites W2791742672 @default.
- W4212778832 cites W2806031846 @default.
- W4212778832 cites W2910758538 @default.
- W4212778832 cites W2949784653 @default.
- W4212778832 cites W2951774777 @default.
- W4212778832 cites W3005608118 @default.
- W4212778832 cites W3012099628 @default.
- W4212778832 cites W3029153846 @default.
- W4212778832 cites W3037490374 @default.
- W4212778832 cites W3037812110 @default.
- W4212778832 cites W3037974625 @default.
- W4212778832 cites W3045533357 @default.
- W4212778832 cites W3047180201 @default.
- W4212778832 cites W3087350815 @default.
- W4212778832 cites W3110399530 @default.
- W4212778832 cites W3110462858 @default.
- W4212778832 cites W3116266722 @default.
- W4212778832 cites W3132501015 @default.
- W4212778832 cites W3134132027 @default.
- W4212778832 cites W3159988020 @default.
- W4212778832 cites W3180717122 @default.
- W4212778832 cites W3184745881 @default.
- W4212778832 cites W3186281121 @default.
- W4212778832 cites W3193704949 @default.
- W4212778832 cites W3197550866 @default.
- W4212778832 cites W3204090003 @default.
- W4212778832 cites W3204507150 @default.
- W4212778832 doi "https://doi.org/10.1002/jcc.26827" @default.
- W4212778832 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35175632" @default.
- W4212778832 hasPublicationYear "2022" @default.
- W4212778832 type Work @default.
- W4212778832 citedByCount "2" @default.
- W4212778832 countsByYear W42127788322022 @default.
- W4212778832 countsByYear W42127788322023 @default.
- W4212778832 crossrefType "journal-article" @default.
- W4212778832 hasAuthorship W4212778832A5015252072 @default.
- W4212778832 hasAuthorship W4212778832A5046534065 @default.
- W4212778832 hasConcept C112887158 @default.
- W4212778832 hasConcept C119599485 @default.
- W4212778832 hasConcept C121332964 @default.
- W4212778832 hasConcept C127413603 @default.
- W4212778832 hasConcept C14158195 @default.
- W4212778832 hasConcept C147597530 @default.
- W4212778832 hasConcept C159467904 @default.
- W4212778832 hasConcept C159985019 @default.
- W4212778832 hasConcept C171250308 @default.
- W4212778832 hasConcept C178790620 @default.
- W4212778832 hasConcept C185592680 @default.
- W4212778832 hasConcept C192562407 @default.
- W4212778832 hasConcept C204323151 @default.