Matches in SemOpenAlex for { <https://semopenalex.org/work/W4283820013> ?p ?o ?g. }
- W4283820013 endingPage "133660" @default.
- W4283820013 startingPage "133660" @default.
- W4283820013 abstract "In this present work, a chalcone derivative 1-(4-Chlorophenyl)-3-(4-ethoxyphenyl)-prop-2-en-1-one is investigated using the density functional theory. PES scan is used to find the most stable conformational structure of the title compound. The geometrical parameters, FT-IR and FT-Raman spectra are performed by the DFT method with B3LYP/6-311+G basis set, which are very comparable with the experimental results. UV-Vis spectrum, frontier molecular orbitals, global reactivity descriptors, molecular electrostatic potential surface, NLO parameters and Mulliken charge in the gas phase, various polar and non-polar solvents are performed to reveal solvents effect. Further, it is found that the electronic properties show a good correlation with the polarity of solvents. Hirshfeld Surface analysis demonstrates H···H contact is dominant in the crystal packing. By means of molecular reactivity descriptors such as natural bond orbital analysis, Fukui function and dual descriptor analysis, the chemical reactivity is theoretically estimated. ELF and LOL are used to access the energy density of electrons. Molecular docking illustrates ECC may be a potential inhibitor for 6R3K protein." @default.
- W4283820013 created "2022-07-06" @default.
- W4283820013 creator A5017302414 @default.
- W4283820013 creator A5019005078 @default.
- W4283820013 creator A5020226957 @default.
- W4283820013 creator A5022668934 @default.
- W4283820013 creator A5033885110 @default.
- W4283820013 creator A5053453125 @default.
- W4283820013 creator A5058436913 @default.
- W4283820013 creator A5077664464 @default.
- W4283820013 creator A5086123297 @default.
- W4283820013 creator A5086218440 @default.
- W4283820013 date "2022-11-01" @default.
- W4283820013 modified "2023-09-25" @default.
- W4283820013 title "Molecular structure, vibrational spectroscopy (FT-IR, Raman), solvent effects, molecular docking and DFT studies of 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-prop-2-en-1-one" @default.
- W4283820013 cites W1842189330 @default.
- W4283820013 cites W1974053839 @default.
- W4283820013 cites W1984467469 @default.
- W4283820013 cites W1987795236 @default.
- W4283820013 cites W2003990403 @default.
- W4283820013 cites W2007158004 @default.
- W4283820013 cites W2014098897 @default.
- W4283820013 cites W2018273685 @default.
- W4283820013 cites W2039749317 @default.
- W4283820013 cites W2064828368 @default.
- W4283820013 cites W2077932037 @default.
- W4283820013 cites W2086803729 @default.
- W4283820013 cites W2092351671 @default.
- W4283820013 cites W2132525235 @default.
- W4283820013 cites W2588041917 @default.
- W4283820013 cites W2600775571 @default.
- W4283820013 cites W2613820968 @default.
- W4283820013 cites W2621805153 @default.
- W4283820013 cites W274303634 @default.
- W4283820013 cites W2760920325 @default.
- W4283820013 cites W2793712128 @default.
- W4283820013 cites W2897082411 @default.
- W4283820013 cites W2917250729 @default.
- W4283820013 cites W2918912443 @default.
- W4283820013 cites W2921913353 @default.
- W4283820013 cites W2946926865 @default.
- W4283820013 cites W2946965573 @default.
- W4283820013 cites W2947766942 @default.
- W4283820013 cites W2954756383 @default.
- W4283820013 cites W2960412228 @default.
- W4283820013 cites W2980111249 @default.
- W4283820013 cites W2994941817 @default.
- W4283820013 cites W3092513245 @default.
- W4283820013 cites W3121141750 @default.
- W4283820013 cites W3144126707 @default.
- W4283820013 cites W3159829212 @default.
- W4283820013 cites W3183367489 @default.
- W4283820013 cites W3199836033 @default.
- W4283820013 cites W4200070648 @default.
- W4283820013 cites W4205415554 @default.
- W4283820013 cites W4206923249 @default.
- W4283820013 doi "https://doi.org/10.1016/j.molstruc.2022.133660" @default.
- W4283820013 hasPublicationYear "2022" @default.
- W4283820013 type Work @default.
- W4283820013 citedByCount "4" @default.
- W4283820013 countsByYear W42838200132023 @default.
- W4283820013 crossrefType "journal-article" @default.
- W4283820013 hasAuthorship W4283820013A5017302414 @default.
- W4283820013 hasAuthorship W4283820013A5019005078 @default.
- W4283820013 hasAuthorship W4283820013A5020226957 @default.
- W4283820013 hasAuthorship W4283820013A5022668934 @default.
- W4283820013 hasAuthorship W4283820013A5033885110 @default.
- W4283820013 hasAuthorship W4283820013A5053453125 @default.
- W4283820013 hasAuthorship W4283820013A5058436913 @default.
- W4283820013 hasAuthorship W4283820013A5077664464 @default.
- W4283820013 hasAuthorship W4283820013A5086123297 @default.
- W4283820013 hasAuthorship W4283820013A5086218440 @default.
- W4283820013 hasConcept C120665830 @default.
- W4283820013 hasConcept C121332964 @default.
- W4283820013 hasConcept C130188946 @default.
- W4283820013 hasConcept C132439834 @default.
- W4283820013 hasConcept C139358910 @default.
- W4283820013 hasConcept C14158195 @default.
- W4283820013 hasConcept C142724271 @default.
- W4283820013 hasConcept C147120987 @default.
- W4283820013 hasConcept C147597530 @default.
- W4283820013 hasConcept C147789679 @default.
- W4283820013 hasConcept C152365726 @default.
- W4283820013 hasConcept C161790260 @default.
- W4283820013 hasConcept C178790620 @default.
- W4283820013 hasConcept C185592680 @default.
- W4283820013 hasConcept C193547582 @default.
- W4283820013 hasConcept C198179714 @default.
- W4283820013 hasConcept C204787440 @default.
- W4283820013 hasConcept C2776910235 @default.
- W4283820013 hasConcept C2776959261 @default.
- W4283820013 hasConcept C2780471494 @default.
- W4283820013 hasConcept C32909587 @default.
- W4283820013 hasConcept C40003534 @default.
- W4283820013 hasConcept C50027330 @default.
- W4283820013 hasConcept C59593255 @default.
- W4283820013 hasConcept C62520636 @default.
- W4283820013 hasConcept C65956243 @default.