DFT investigation of homotrinuclear and heterotrinuclear [M3(Phz)2], [MM′2(Phz)2], [M3(CO)2(Phz)2], [MM′2(CO)2(Phz)2] sandwich complexes (M = Ti, Cr, Fe and Ni; M′ = V and Mn, Phz = C12H8N2): predicted models and electronic structures

Zouchoune, Bachir; Merzoug, Meriem; Bensalem, Narimene

doi:10.1007/s11224-019-01322-z

Cited by 6 publications

(2 citation statements)

References 54 publications

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“…The C-C bond distances ranging from 1.38 to 1.42 Å suggest delocalization within the phenyl and naphtyl. They are comparable to those found in previous works [51][52][53][54][55][56][57].…”

Section: Ortho Meta Parasupporting

confidence: 91%

Synthesis, spectroscopic characterization, crystal structure and theoretical investigation of two azo-palladium (II) complexes derived from substituted (1-phenylazo)-2-naphtol

Chetioui

Zouchoune

Mérazig³

et al. 2020

Transit Met Chem

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HAL is a multi-disciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L'archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d'enseignement et de recherche français ou étrangers, des laboratoires publics ou privés.

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Section: Ortho Meta Parasupporting

confidence: 91%

Synthesis, spectroscopic characterization, crystal structure and theoretical investigation of two azo-palladium (II) complexes derived from substituted (1-phenylazo)-2-naphtol

Chetioui

Zouchoune

Mérazig³

et al. 2020

Transit Met Chem

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“…The C4O five-member ring is described by a localized scheme corresponding to one C( 4 The HOMO is exclusively localized on C(4)-C(5) bond of the five-member ring with a bonding π character and on the oxygen atoms attached to this ring displaying π* C-O antibonding characters. Whereas, the hespridin is distorted molecule displaying a delocalized scheme within the sixmember C6 cycles 1 and 3, in relationship with the average bond distance of 1.395 Å corresponding to bond order of 1.5 comparable to that computed for polycyclic aromatic ligands [39][40][41][42]. The COH angles are bent in the range 105-110°.…”

Section: Molecular Structuresmentioning

confidence: 63%

How the ascorbic acid and hesperidin do improve the biological activities of the cinnamon: theoretical investigation

Zouchoune

2020

Struct Chem

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DFT/B3LYP calculations have been performed on series of molecules of natural products containing cinnamon and citrus, namely, cinnamic aldehyd, ascorbic acid and hesperidin. This theoretical investigation predicts the biological activities of mixtures between cinnamon and ascorbic acid and between cinnamon and hesperidin based on already proven values for these molecules. The strength of the intermolecular interactions is evaluated in term of energy decomposition of the total interaction energy Δ E int between molecules, which are mainly governed by electrostatic interactions. The HOMO–LUMO gaps explain that the possible charge transfer interactions that take place within the molecules are responsible for the molecular reactivity of the studied molecules. The chemical hardness, the chemical potential and the electrophilicity indexes are good indicators for biological activities showing their improvement to that of cinnamon itself. The mixture of hesperidin and cinnamon could be an excellent blood thinner with the regard to its polarity’s enhancement.

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Understanding the chemical bonding in sandwich complexes of transition metals coordinated to nine-membered rings: energy decomposition analysis and the donor–acceptor charge transfers

et al. 2021

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DFT investigation of homotrinuclear and heterotrinuclear [M3(Phz)2], [MM′2(Phz)2], [M3(CO)2(Phz)2], [MM′2(CO)2(Phz)2] sandwich complexes (M = Ti, Cr, Fe and Ni; M′ = V and Mn, Phz = C12H8N2): predicted models and electronic structures

Cited by 6 publications

References 54 publications

Synthesis, spectroscopic characterization, crystal structure and theoretical investigation of two azo-palladium (II) complexes derived from substituted (1-phenylazo)-2-naphtol

Synthesis, spectroscopic characterization, crystal structure and theoretical investigation of two azo-palladium (II) complexes derived from substituted (1-phenylazo)-2-naphtol

How the ascorbic acid and hesperidin do improve the biological activities of the cinnamon: theoretical investigation

Understanding the chemical bonding in sandwich complexes of transition metals coordinated to nine-membered rings: energy decomposition analysis and the donor–acceptor charge transfers

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