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Crystal structure, Hirshfeld surface analysis, DFT and TD-DFT studies of nickel(II) monohydrate complex coordinated by bis (5-bromo-1-formylphenolate) moiety and two water molecules

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Title Crystal structure, Hirshfeld surface analysis, DFT and TD-DFT studies of nickel(II) monohydrate complex coordinated by bis (5-bromo-1-formylphenolate) moiety and two water molecules
 
Creator Rama, I
Subashini, A
Selvameena, R
 
Subject Angular distortions
Hirshfeld analysis
HOMO-LUMO energy gap
Molecular electrostatic potential
X-ray diffraction
 
Description 1449-1456
In the title compound [Ni(C7H5O2Br)2(H2O)2]H2O, the Ni atom adopts distorted octahedral geometry in which the bidentate ligand acts as O,O’ donor defining an equatorial plane and water molecules occupy the axial positions. It is a mononuclear compound. This compound is crystallized on the monoclinic system, space group P21/c with the unit cell parameters a = 18.4561(8) Å, b = 7.3442(4) Å, c = 14.5786(8)Å, α= 90°, β= 109.057°, γ = 90° and Z = 4. The two hydroxyl groups are deprotonated and oxygen anions get coordinated with nickel. The supramolecularself-assembly of the complex is also stabilized by weak non-covalent interactions in the crystal packing, which is further quantified by using Hirshfeld surface analysis. The molecular architecture of the complex is examined by quantum chemical calculations using DFT and is compared with crystalline structure of the same. The electronic excitation energies of the complex have been simulated at TD-DFT level and are evaluated with experimental electronic spectrum.
 
Date 2020-10-12T08:25:13Z
2020-10-12T08:25:13Z
2020-10
 
Type Article
 
Identifier 0975-0975(Online); 0376-4710(Print)
http://nopr.niscair.res.in/handle/123456789/55457
 
Language en_US
 
Rights CC Attribution-Noncommercial-No Derivative Works 2.5 India
 
Publisher NISCAIR-CSIR, India
 
Source IJC-A Vol.59A(10) [October 2020]