Substituted phenylhydrazono derivatives of curcumin as new ligands, a theoretical study

dc.contributor.author	Arrue L.
dc.contributor.author	Zarate X.
dc.contributor.author	Schott-Verdugo S.
dc.contributor.author	Schott E.
dc.date.accessioned	2020-09-02T22:12:30Z
dc.date.available	2020-09-02T22:12:30Z
dc.date.issued	2015
dc.identifier	10.1016/j.cplett.2014.12.049
dc.identifier.citation	623, , 42-45
dc.identifier.issn	00092614
dc.identifier.uri	https://hdl.handle.net/20.500.12728/3632
dc.description	A family of phenylhydrazono curcumin ligands was studied to see the influence of the substituents over the composition of the molecular orbitals, electronic transitions and reactivity by means of DFT and TDDFT calculations. The substituents varied between electron-donor groups (EDG) to electron-withdrawing groups (EWG). The geometrical parameters remain almost unchanged when the character of the substituent was changed. On the other hand the HOMO, LUMO and HOMO-LUMO gap (HLG) energies changed dramatically. TDDFT calculations were performed in order to propose the main absorption bands of this family of compounds. All the obtained showed a good correlation with a Hammett correlation. © 2014 Elsevier B.V. All rights reserved.
dc.language.iso	en
dc.publisher	Elsevier
dc.title	Substituted phenylhydrazono derivatives of curcumin as new ligands, a theoretical study
dc.type	Article

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