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المؤلفMeshhalM.M.
المؤلفShiblM.F.
المؤلفEl-DemerdashS.H.
المؤلفEl-NahasA.M.
تاريخ الإتاحة2019-10-03T10:50:04Z
تاريخ النشر2018
اسم المنشورComputational and Theoretical Chemistry
المصدرScopus
الرقم المعياري الدولي للكتاب2210271X
معرّف المصادر الموحدhttp://dx.doi.org/10.1016/j.comptc.2018.10.003
معرّف المصادر الموحدhttp://hdl.handle.net/10576/12042
الملخصThis work reports structure and stability of different tautomers of a newly-designed analogue of 1,10-phenanthroline-5,6-dione (the di-keto structure (DK) derived from 1H,8H-pyrrolo[3,2-g]indole (PI)) using quantum chemical computations. Molecular structures and relative stabilities of four tautomers and their relevant rotamers of the investigated system have been studied using the B3LYP and M06 methods combined with the 6–31 + G(d,p) basis set, as well as the CBS-QB3 method. The effect of solvent has also been modelled in water using the PCM method at the M06/6-31+G(d,p) level of theory. Moreover, the aromaticity of the seven structures have been discussed based on their geometrical properties as well as the NICS indices. The results emphasize the predominance of the di-keto isomer (DK) and its greater stability over the keto-enol and di-enol conformers according to structural, energetic and magnetic criteria. In addition, NBO charges, HOMO-LUMO and ESP of the most stable tautomer DK have been employed to predict the electron donation active side toward metal ions.
اللغةen
الناشرElsevier B.V.
الموضوعCBS-QB3
DFT
Dipyrrole-basedphenanthrolineanalogue
ESP
NICS
Tautomerism
العنوانA computational study on molecular structure and stability of tautomers of dipyrrole-based phenanthroline analogue
النوعArticle
الصفحات14-Jun
رقم المجلد1145
dc.accessType Abstract Only


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