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<p><strong>Crystal structure, Hirshfeld surface analysis, DFT and TD-DFT studies of nickel(II) monohydrate complex coordinated by bis (5-bromo-1- formyl phenolate) moiety and two water molecules.</strong></p>

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Title Statement <p><strong>Crystal structure, Hirshfeld surface analysis, DFT and TD-DFT studies of nickel(II) monohydrate complex coordinated by bis (5-bromo-1- formyl phenolate) moiety and two water molecules.</strong></p>
 
Added Entry - Uncontrolled Name Rama, Iravatham ; Seethalakshmi Ramaswami College trichy 2
 
Uncontrolled Index Term synthesis; X-ray diffraction; angular distortions; Hirshfeld analysis; HOMO-LUMO energy gap; molecular electrostatic potential.
 
Summary, etc. <p>In the title compound [Ni(C<sub>7</sub>H<sub>5</sub>O<sub>2</sub>Br)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]H<sub>2</sub>O, 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 was crystallized on the monoclinic system, space group P2<sub>1</sub>/c with the unit cell parameters a = 18.4561(8) Å, b = 7.3442(4) Å,c = 14.5786(8)Å, a = 90°, b = 109.057°, γ = 90° and Z = 4. The two hydroxyl groups are deprotonated and oxygen anions get coordinated with nickel. The supramolecular self 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 has been simulated at TD-DFT level and are evaluated with experimental electronic spectrum.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2020-10-14 10:10:40
 
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http://op.niscair.res.in/index.php/IJCA/article/view/25550
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 59, ##issue.no## 10 (2020): INDIAN JOURNAL OF CHEMISTRY - SECTION A
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/25550/465479624
http://op.niscair.res.in/index.php/IJCA/article/download/25550/465479625
http://op.niscair.res.in/index.php/IJCA/article/download/25550/465479626
 
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