Halogen interactions in dinuclear copper(II) 2,4-dibromophenoxyacetate – crystal structure and quantum chemical calculations

Mirosław, Barbara; Mahmoudi, Ghodrat; Ferenc, W.; Cristóvão, Beata; Osypiuk, Dariusz; Sarzyński, Jan; Głuchowska, Halina; Franconetti, Antonio; Frontera, Antonio

doi:10.1016/j.molstruc.2019.127227

Cited by 5 publications

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“…Many salts based on anilinium and substituted anilinium cations combined with halogenometalate anions have been intensively studied in recent years for a variety of reasons, including their interesting network topologies and a better understanding of the correlations between structural and physical properties [1,7]. When a substituent group is added to aniline, the charge distribution in the molecule changes, which has a significant impact on the structural, electrical and vibrational characteristics of materials.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Crystal Structure, Density Functional Theory (DFT) Calculations and Molecular Orbital Calculations of 4-Bromoanilinium Perchlorate Single Crystal

et al. 2021

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The non-covalent interactions have an extensive impact on the physical, chemical and biological activity of materials. A new anilinium derivative, 4-bromoanilinium perchlorate (4BAP), has been synthesized, and its structure was determined by single-crystal X-ray diffraction analysis. The quantum chemical calculation tools are implemented to explore the electronic and structural properties of 4BAP. The lattice parameters of the crystal structure are a = 5.0752 (8), b = 7.0540 (11), c = 13.5360 (2) Å, α = 91.073 (5)°, β = 90.991 (5)° and γ = 105.052 (5)°, with 2 molecules per unit cell (Z = 2). In the crystal structure of 4BAP, N-H⋯O hydrogen bond interactions dominate. Along the b-axis, the molecules strongly interact through N1-H3⋯O4 hydrogen bonds, and the hydrogen bonding links the molecules into extended chains running along the b-axis. The more delocalized electrons around the aromatic ring may influence the nonlinear activity of the materials. NBO results suggested more electron delocalization around the aromatic ring, which suggests that the title molecule could be used for nonlinear optical applications. The feasible reactivity tendency was determined from the frontier molecular orbital (FMO) analysis. The H...H interactions account for 9.8% of the surface area, and the crystal structure can accommodate a higher fraction of hydrogen atoms. The calculated values of dipole moment, polarizability and first-order hyperpolarizability are 13.5028 D, 20.504 × 10−24 esu and 2.1218 × 10−30 esu, respectively.

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Section: Introductionmentioning

confidence: 99%

Synthesis, Crystal Structure, Density Functional Theory (DFT) Calculations and Molecular Orbital Calculations of 4-Bromoanilinium Perchlorate Single Crystal

et al. 2021

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Synthesis, сrystal structure and Hirshfeld surface analysis of tetra(2,4-dichlorophenoxyacetate)cadmium(II) ethylendiammine 0.6H20

Alimnazarov

Ashurov

Ибрагимов

et al. 2021

Chemical Data Collections

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One-pot solvothermal synthesis of mononuclear and oxalate-bridged binuclear nickel compounds: Structural analyses, conformation alteration and magnetic properties

Zhang

et al. 2022

Inorganica Chimica Acta

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Halogen interactions in dinuclear copper(II) 2,4-dibromophenoxyacetate – crystal structure and quantum chemical calculations

Cited by 5 publications

References 50 publications

Synthesis, Crystal Structure, Density Functional Theory (DFT) Calculations and Molecular Orbital Calculations of 4-Bromoanilinium Perchlorate Single Crystal

Synthesis, Crystal Structure, Density Functional Theory (DFT) Calculations and Molecular Orbital Calculations of 4-Bromoanilinium Perchlorate Single Crystal

Synthesis, сrystal structure and Hirshfeld surface analysis of tetra(2,4-dichlorophenoxyacetate)cadmium(II) ethylendiammine 0.6H20

One-pot solvothermal synthesis of mononuclear and oxalate-bridged binuclear nickel compounds: Structural analyses, conformation alteration and magnetic properties

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Halogen interactions in dinuclear copper(II) 2,4-dibromophenoxyacetate – crystal structure and quantum chemical calculations

Cited by 5 publications

References 50 publications

Synthesis, Crystal Structure, Density Functional Theory (DFT) Calculations and Molecular Orbital Calculations of 4-Bromoanilinium Perchlorate Single Crystal

Synthesis, Crystal Structure, Density Functional Theory (DFT) Calculations and Molecular Orbital Calculations of 4-Bromoanilinium Perchlorate Single Crystal

Synthesis, сrystal structure and Hirshfeld surface analysis of tetra­(2,4-dichlorophenoxyacetate)­cadmium(II) ethylendiammine 0.6H20

One-pot solvothermal synthesis of mononuclear and oxalate-bridged binuclear nickel compounds: Structural analyses, conformation alteration and magnetic properties

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Synthesis, сrystal structure and Hirshfeld surface analysis of tetra(2,4-dichlorophenoxyacetate)cadmium(II) ethylendiammine 0.6H20