Matches in SemOpenAlex for { <https://semopenalex.org/work/W4200400279> ?p ?o ?g. }
- W4200400279 endingPage "125555" @default.
- W4200400279 startingPage "125555" @default.
- W4200400279 abstract "Attributing to the chemical sensor application based on charge transfer phenomena between the host and the guest for new derivative of calix [4]quinone, 1,3-alternate-calix [4]quinone (C4Q), have been investigated via DFT-D3 calculation and compared to the experimental data. The structural design of the title molecule has been characterized, and the organic quinone has been clearly identified. The selected sites for the Cu 2+ , Ag 2+ and Hg 2+ cations by the calix [4]quinone molecule have been discussed. The molecular electrostatic potential (MEP) map has been performed in order to identify the highly attractive site for the selected cations. The 1 H NMR chemical shifts of the stable complexes have been calculated. Moreover, the calculated stretching vibrational modes in the most stable conformations have been assigned and compared with the experimental ones. The UV–Vis spectroscopy revealed that the interaction of the Cu 2+ , Ag 2+ (d 9 electron configuration) and Hg 2+ (d 10 electron configuration) cations with the C4Q is reinforced with the red shifting to high absorption bands of the free molecule. The HOMO and LUMO orbital iso-surfaces exhibit that the C4Q-Cu 2+ complex has the highest charge transfer terms (CTT) which increased the overall energetic stabilization of the system. The Hirshfeld surface (HS) showed the highly attractive energetic binds that favor the efficient charge transfer phenomena between the two systems. The interactions between the host (C4Q) and guest (metal cation) are discussed deeply using the topological AIM and non-covalent RDG index analyses. The computed values from electron density and the binding energies for all active bonds have been interpreted. Finally, the ELF/LOL at bond critical points and ELF maps are computed to confirm and visualize the donor-acceptor couple formed between the selected host-guest systems. • Higher metal cations adsorption with C4Q through the electron released exchange process. • Electronic properties identified the charge transfer phenomena between the host and the guest. • The Hirshfeld surface (HS) is used to determine the high attractive energetic binds. • The host-guest interactions are discussed through AIM-RDG and ELF analyses. • C4Q is suitable to have a good performance sensor." @default.
- W4200400279 created "2021-12-31" @default.
- W4200400279 creator A5000639925 @default.
- W4200400279 creator A5002070868 @default.
- W4200400279 creator A5010760380 @default.
- W4200400279 creator A5012819827 @default.
- W4200400279 creator A5012848265 @default.
- W4200400279 creator A5017383341 @default.
- W4200400279 creator A5030690433 @default.
- W4200400279 creator A5034201920 @default.
- W4200400279 creator A5053211689 @default.
- W4200400279 creator A5057642744 @default.
- W4200400279 creator A5078612121 @default.
- W4200400279 creator A5086506071 @default.
- W4200400279 date "2022-02-01" @default.
- W4200400279 modified "2023-10-10" @default.
- W4200400279 title "Spectroscopic characterization, host-guest charge transfer, Hirshfeld surfaces, AIM-RDG and ELF study of adsorption and chemical sensing of heavy metals with new derivative of Calix [4]quinone: A DFT-D3 computation" @default.
- W4200400279 cites W1554230411 @default.
- W4200400279 cites W1805257538 @default.
- W4200400279 cites W1985727287 @default.
- W4200400279 cites W1987711183 @default.
- W4200400279 cites W2013029963 @default.
- W4200400279 cites W2019692171 @default.
- W4200400279 cites W2019715468 @default.
- W4200400279 cites W2023271753 @default.
- W4200400279 cites W2029961407 @default.
- W4200400279 cites W2038583777 @default.
- W4200400279 cites W2038817840 @default.
- W4200400279 cites W2048656879 @default.
- W4200400279 cites W2052498582 @default.
- W4200400279 cites W2060235409 @default.
- W4200400279 cites W2068617439 @default.
- W4200400279 cites W2072573891 @default.
- W4200400279 cites W2080705494 @default.
- W4200400279 cites W2081201472 @default.
- W4200400279 cites W2083377089 @default.
- W4200400279 cites W2084619794 @default.
- W4200400279 cites W2088877194 @default.
- W4200400279 cites W2089680358 @default.
- W4200400279 cites W2092157292 @default.
- W4200400279 cites W2093914988 @default.
- W4200400279 cites W2095100262 @default.
- W4200400279 cites W2132525235 @default.
- W4200400279 cites W2136305029 @default.
- W4200400279 cites W2141074519 @default.
- W4200400279 cites W2145520238 @default.
- W4200400279 cites W2150697053 @default.
- W4200400279 cites W2292022498 @default.
- W4200400279 cites W2312732755 @default.
- W4200400279 cites W2316891600 @default.
- W4200400279 cites W2334809128 @default.
- W4200400279 cites W2610554981 @default.
- W4200400279 cites W2614884730 @default.
- W4200400279 cites W2750819754 @default.
- W4200400279 cites W2790591075 @default.
- W4200400279 cites W2802595472 @default.
- W4200400279 cites W2810418520 @default.
- W4200400279 cites W2886573318 @default.
- W4200400279 cites W2949253492 @default.
- W4200400279 cites W2961667834 @default.
- W4200400279 cites W2979346347 @default.
- W4200400279 cites W2986913650 @default.
- W4200400279 cites W2994666977 @default.
- W4200400279 cites W3011247776 @default.
- W4200400279 cites W3011739489 @default.
- W4200400279 cites W3012245276 @default.
- W4200400279 cites W3015640902 @default.
- W4200400279 cites W3018612074 @default.
- W4200400279 cites W3025607729 @default.
- W4200400279 cites W3035703069 @default.
- W4200400279 cites W3048599665 @default.
- W4200400279 cites W3082304400 @default.
- W4200400279 cites W3098633872 @default.
- W4200400279 cites W3108333629 @default.
- W4200400279 cites W3109014587 @default.
- W4200400279 cites W3121477014 @default.
- W4200400279 cites W3156217685 @default.
- W4200400279 cites W3156819566 @default.
- W4200400279 cites W3159247367 @default.
- W4200400279 cites W4211091797 @default.
- W4200400279 cites W4317676621 @default.
- W4200400279 doi "https://doi.org/10.1016/j.matchemphys.2021.125555" @default.
- W4200400279 hasPublicationYear "2022" @default.
- W4200400279 type Work @default.
- W4200400279 citedByCount "11" @default.
- W4200400279 countsByYear W42004002792022 @default.
- W4200400279 countsByYear W42004002792023 @default.
- W4200400279 crossrefType "journal-article" @default.
- W4200400279 hasAuthorship W4200400279A5000639925 @default.
- W4200400279 hasAuthorship W4200400279A5002070868 @default.
- W4200400279 hasAuthorship W4200400279A5010760380 @default.
- W4200400279 hasAuthorship W4200400279A5012819827 @default.
- W4200400279 hasAuthorship W4200400279A5012848265 @default.
- W4200400279 hasAuthorship W4200400279A5017383341 @default.
- W4200400279 hasAuthorship W4200400279A5030690433 @default.
- W4200400279 hasAuthorship W4200400279A5034201920 @default.
- W4200400279 hasAuthorship W4200400279A5053211689 @default.
- W4200400279 hasAuthorship W4200400279A5057642744 @default.