Molecular and Electronic Structure and Electronic Spectra of 4-[(4-Bromophenyl) Diazenyl]-2-Ethoxyaniline Ligand and its Zn(II) Complex

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ATAR GHARAMALEKI J.

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Journal: JOURNAL OF COLOR SCIENCE AND TECHNOLOGY Year:2018 | Volume:12 | Issue:3 Page(s): 217-227

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Title

Molecular and Electronic Structure and Electronic Spectra of 4-[(4-Bromophenyl) Diazenyl]-2-Ethoxyaniline Ligand and its Zn(II) Complex

Author(s)

ATAR GHARAMALEKI J. | Issue Writer Certificate

Keywords

Diazo ligandQ1

Zn(II) complexQ1

Molecular and electronic structureQ1

Electronic transitionsQ1

DFT/TDDFTQ1

Abstract

The Molecular and electronic structure of 4-[(4-bromophenyl)diazenyl]-2-ethoxyaniline, (L1), as ligand was calculated by Density Functional Theory (DFT). The bond distances as well as bond and torsion angles in the optimized molecular structure was compared with the already reported X-ray structure determined values. Also, tetrahedral geometry for the Zn(II) complex was proposed with Zn― O and Zn― N bond distances are in accord with those reported for similar N2O2 coordinating complexes. For the optimized free ligand, HOMO is calculated to be π orbital and LUMO is π * orbital and the energy gap of LUMO-HOMO is ~3. 25 eV. Whereas, for the optimized [Zn(L1)2]+2 complex, HOMO is predicted to be π (bromophenyldiazophenyl) fragment delocalized on one ligand and LUMO is σ *(Ligand― 4s Zn). Moreover, time-dependent density functional theory (TDDFT) calculations were applied to preciously predicting and assigning of the UV-Vis absorption spectra of L1 and [Zn(L1)2] in gas phase. The results showed that the electronic spectra of free ligand is mainly due to π → π * and nb(N=N)→ σ *(C― H)ethyl+σ *(N― H) Electronic transitions. Strong absorption bands predicted at 426 and 415 nm for [Zn(L1)2]+2 due to π → π * Electronic transitions from one ligand to the other one. Accordingly, the color of the [Zn(L1)2]2+ complex was predicted to be yellowish-orange.

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APA: Copy

ATAR GHARAMALEKI, J.. (2018). Molecular and Electronic Structure and Electronic Spectra of 4-[(4-Bromophenyl) Diazenyl]-2-Ethoxyaniline Ligand and its Zn(II) Complex. JOURNAL OF COLOR SCIENCE AND TECHNOLOGY, 12(3 ), 217-227. SID. https://sid.ir/paper/137378/en

Vancouver: Copy

ATAR GHARAMALEKI J.. Molecular and Electronic Structure and Electronic Spectra of 4-[(4-Bromophenyl) Diazenyl]-2-Ethoxyaniline Ligand and its Zn(II) Complex. JOURNAL OF COLOR SCIENCE AND TECHNOLOGY[Internet]. 2018;12(3 ):217-227. Available from: https://sid.ir/paper/137378/en

IEEE: Copy

J. ATAR GHARAMALEKI, “Molecular and Electronic Structure and Electronic Spectra of 4-[(4-Bromophenyl) Diazenyl]-2-Ethoxyaniline Ligand and its Zn(II) Complex,” JOURNAL OF COLOR SCIENCE AND TECHNOLOGY, vol. 12, no. 3 , pp. 217–227, 2018, [Online]. Available: https://sid.ir/paper/137378/en

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