Synthesis, characterization, antioxidant evaluation, molecular docking and density functional theory studies of phenyl and naphthyl based esters

Zaib-un-Nisa,; Muhammad, Shabbir; Akhter, Zareen; Asghar, Muhammad Adeel; McKee, Vickie; Sani, Asma; Liaqat, Faroha; Kalsoom, Saima; Sabir, Shaista; Ismail, Hammad

doi:10.1016/j.molstruc.2020.127812

Cited by 1 publication

(1 citation statement)

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“…Also, these clusters have been widely used to functionalize heterocyclic substrates resulting in the synthesis of new useful compounds which are not easy to gain by using classical organic methods (3,4). The analysis of the electron density distribution, using QTAIM theory (5)(6)(7)(8)(9), has been considered as a good tool to analyze chemical bonds and to compare the properties of atoms and molecules (10,11) . This model is very important to distinguish the existence of chemical bond interactions between any two neighbored atoms within the expression of bond critical points (BCP) along the nuclear attractors in the neighborhood atoms (bond path, Bp), (12).…”

Section: Introductionmentioning

confidence: 99%

QTAIM study of the bonding in triosmium trihydride cluster [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8]

2021

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The Atoms in Molecules (AIM) analysis for triosmium cluster, which contains trihydridede, carbon, carbonyl and 2-methylbenzothiazolide ligands, [Os 3 (µ-H) 3 (µ 3 -ɳ 2 -CC 7 H 3 (2-CH 3 )NS)(CO) 8 ] is reported. Bonding features in this cluster has been analyzed based on QTAIM ("Quantum Theory of Atoms in Molecules") in this work. The topological indices derived from electron density of relevant interactions in triosmium compound have been studied. The major interesting point of the AIM analyses is that the core of part (Os 3 H 3 ) reveals the absence of any critical points and bond paths connecting any pairs of Os metal atoms. However, bond critical points with their bond paths occurring between all Os-H interactions were observed. For the bridged core part (Os 3 H 3 ) , a 6c-6e multicenter interaction is proposed. The topological parameters computed for the bridging 2-methylbenzothiazolide ligand interactions indicate that all of these interactions are typical related to the covalent bonds with a contribution of some double-bond character.

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