Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/55457
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dc.contributor.authorRama, I-
dc.contributor.authorSubashini, A-
dc.contributor.authorSelvameena, R-
dc.date.accessioned2020-10-12T08:25:13Z-
dc.date.available2020-10-12T08:25:13Z-
dc.date.issued2020-10-
dc.identifier.issn0975-0975(Online); 0376-4710(Print)-
dc.identifier.urihttp://nopr.niscair.res.in/handle/123456789/55457-
dc.description1449-1456en_US
dc.description.abstractIn 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.en_US
dc.language.isoen_USen_US
dc.publisherNISCAIR-CSIR, Indiaen_US
dc.rights CC Attribution-Noncommercial-No Derivative Works 2.5 Indiaen_US
dc.sourceIJC-A Vol.59A(10) [October 2020]en_US
dc.subjectAngular distortionsen_US
dc.subjectHirshfeld analysisen_US
dc.subjectHOMO-LUMO energy gapen_US
dc.subjectMolecular electrostatic potentialen_US
dc.subjectX-ray diffractionen_US
dc.titleCrystal 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 moleculesen_US
dc.typeArticleen_US
Appears in Collections:IJC-A Vol.59A(10) [October 2020]

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