Investigations on spectroscopic, ADMET properties and drug-likeness, molecular docking, chemical properties of (2E)-3-(biphenyl-4-yl)-1-(2,4-dichlorophenyl)-prop-2-en-1-one by combined density-functional theory

Thamarai, A.; Vadamalar, R.; Kumaran, S; Ramesh, P.; Muthu, S.; Aayisha, S.; Raja, M.; Narayana, B.; Irfan, Ahmad

doi:10.1016/j.molstruc.2022.132973

Cited by 3 publications

(1 citation statement)

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“…Although noncovalent interactions are much weaker than covalent bonds, they occupy a vital position in chemistry, physics, biology, and other disciplines, including applications such as the construction of supramolecular structures [ 1 , 2 ], molecular recognition [ 3 ], the regulation of biomolecular structures and functions [ 4 ], availability in pharmacology for drug molecule adsorption [ 5 ], and molecular docking [ 6 ]. Ongoing research continues to identify new types of noncovalent interactions, the current list of which includes hydrogen bonds [ 7 , 8 , 9 ], triel bonds [ 10 , 11 ], tetrel bonds [ 12 , 13 ], phosphorus bonds [ 14 , 15 ], chalcogen bonds [ 16 , 17 ], halogen bonds [ 18 , 19 , 20 ], and so on.…”

Section: Introductionmentioning

confidence: 99%

Search for Osme Bonds with π Systems as Electron Donors

Wang,

Li,

Scheiner

2023

Molecules

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The Osme bond is defined as pairing a Group 8 metal atom as an electron acceptor in a noncovalent interaction with a nucleophile. DFT calculations with the ωB97XD functional consider MO4 (M = Ru, Os) as the Lewis acid, paired with a series of π electron donors C2H2, C2H4, C6H6, C4H5N, C4H4O, and C4H4S. The calculations establish interaction energies in the range between 9.5 and 26.4 kJ/mol. Os engages in stronger interactions than does Ru, and those involving more extensive π-systems within the aromatic rings form stronger bonds than do the smaller ethylene and acetylene. Extensive analysis questions the existence of a true Osme bond, as the bonding chiefly involves interactions with the three O atoms of MO4 that lie closest to the π-system, via π(C-C)→σ*(M-O) transfers. These interactions are supplemented by back donation from M-O bonds to the π*(CC) antibonding orbitals of the π-systems. Dispersion makes a large contribution to these interactions, higher than electrostatics and much greater than induction.

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