Synthesis, characterization and DFT studies of water stable Cd(II) metal–organic clusters with better adsorption property towards the organic pollutant in waste water

Samrah Kamal; Mohd Khalid; M. Shahnawaz Khan; M. Shahid; Mo Ashafaq; I. Mantasha; M. Shahwaz Ahmad; Musheer Ahmad; Mohd Faizan; Shabbir Ahmad

doi:10.1016/j.ica.2020.119872

Synthesis, characterization and DFT studies of water stable Cd(II) metal–organic clusters with better adsorption property towards the organic pollutant in waste water

Samrah Kamal, Mohd Khalid^*, M. Shahnawaz Khan, M. Shahid, Mo Ashafaq, I. Mantasha, M. Shahwaz Ahmad, Musheer Ahmad, Mohd Faizan, Shabbir Ahmad

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

26 Scopus citations

Abstract

In this report, two water stable Cd(II) metal–organic clusters using slow evaporation method are designed and synthesized in order to explore for functional applications. The complexes are formulated as [Cd₂(pda)₂(H₂O)₆].(H₂pda)₂ (1) and [Cd₄(Hpda)₄(µ₂-OH)₂(Cl)₂(H₂O)₆].2H₂O (2) where H₂pda = 2,6-pyridine dicarboxylic acid. The synthesized complexes show unusual hepta-coordinated geometry around the central metal ion. 1 is dinuclear while 2 is a tetranuclear discrete complex. The tetranuclear complex is the very first example of cadmium with H₂pda ligand. The two complexes were characterized by various spectroscopic studies and with the help of single crystal technique the, structures of 1 and 2 was elucidated. Various non covalent interactions such as π-π and C[sbnd]H…π consolidate the network against water solubility. The metal–organic clusters exhibit various non-covalent interactions which were further verified by Hirshfeld surface analysis. The DFT calculations were also performed on both the complex which corroborate the electronic and spectral aspects of complexes. The stability of 1 and 2 was checked using the PXRD pattern of 1 and 2 after 10 hrs in water and it shows the identical pattern even after the 24 hrs. Further, the metal–organic clusters were checked for their adsorption property towards the cationic dye such as Rhodamine B. Out of the two complexes, only 2 shows better adsorption property due to its better stability in water. The mechanism of dye adsorption is also explored.

Original language	English
Article number	119872
Journal	Inorganica Chimica Acta
Volume	512
DOIs	https://doi.org/10.1016/j.ica.2020.119872
State	Published - 1 Nov 2020
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2020 Elsevier B.V.

Keywords

Cadmium complexes
DFT calculations
Dye adsorption
Metal-clusters
Rhodamine B

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry
Materials Chemistry

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.ica.2020.119872

Cite this

Kamal, S., Khalid, M., Shahnawaz Khan, M., Shahid, M., Ashafaq, M., Mantasha, I., Shahwaz Ahmad, M., Ahmad, M., Faizan, M., & Ahmad, S. (2020). Synthesis, characterization and DFT studies of water stable Cd(II) metal–organic clusters with better adsorption property towards the organic pollutant in waste water. Inorganica Chimica Acta, 512, Article 119872. https://doi.org/10.1016/j.ica.2020.119872

@article{f4d8014a70a0400fb97208c475d72303,

title = "Synthesis, characterization and DFT studies of water stable Cd(II) metal–organic clusters with better adsorption property towards the organic pollutant in waste water",

abstract = "In this report, two water stable Cd(II) metal–organic clusters using slow evaporation method are designed and synthesized in order to explore for functional applications. The complexes are formulated as [Cd2(pda)2(H2O)6].(H2pda)2 (1) and [Cd4(Hpda)4(µ2-OH)2(Cl)2(H2O)6].2H2O (2) where H2pda = 2,6-pyridine dicarboxylic acid. The synthesized complexes show unusual hepta-coordinated geometry around the central metal ion. 1 is dinuclear while 2 is a tetranuclear discrete complex. The tetranuclear complex is the very first example of cadmium with H2pda ligand. The two complexes were characterized by various spectroscopic studies and with the help of single crystal technique the, structures of 1 and 2 was elucidated. Various non covalent interactions such as π-π and C[sbnd]H…π consolidate the network against water solubility. The metal–organic clusters exhibit various non-covalent interactions which were further verified by Hirshfeld surface analysis. The DFT calculations were also performed on both the complex which corroborate the electronic and spectral aspects of complexes. The stability of 1 and 2 was checked using the PXRD pattern of 1 and 2 after 10 hrs in water and it shows the identical pattern even after the 24 hrs. Further, the metal–organic clusters were checked for their adsorption property towards the cationic dye such as Rhodamine B. Out of the two complexes, only 2 shows better adsorption property due to its better stability in water. The mechanism of dye adsorption is also explored.",

keywords = "Cadmium complexes, DFT calculations, Dye adsorption, Metal-clusters, Rhodamine B",

author = "Samrah Kamal and Mohd Khalid and \{Shahnawaz Khan\}, M. and M. Shahid and Mo Ashafaq and I. Mantasha and \{Shahwaz Ahmad\}, M. and Musheer Ahmad and Mohd Faizan and Shabbir Ahmad",

note = "Publisher Copyright: {\textcopyright} 2020 Elsevier B.V.",

year = "2020",

month = nov,

day = "1",

doi = "10.1016/j.ica.2020.119872",

language = "English",

volume = "512",

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Kamal, S, Khalid, M, Shahnawaz Khan, M, Shahid, M, Ashafaq, M, Mantasha, I, Shahwaz Ahmad, M, Ahmad, M, Faizan, M & Ahmad, S 2020, 'Synthesis, characterization and DFT studies of water stable Cd(II) metal–organic clusters with better adsorption property towards the organic pollutant in waste water', Inorganica Chimica Acta, vol. 512, 119872. https://doi.org/10.1016/j.ica.2020.119872

TY - JOUR

T1 - Synthesis, characterization and DFT studies of water stable Cd(II) metal–organic clusters with better adsorption property towards the organic pollutant in waste water

AU - Kamal, Samrah

AU - Khalid, Mohd

AU - Shahnawaz Khan, M.

AU - Shahid, M.

AU - Ashafaq, Mo

AU - Mantasha, I.

AU - Shahwaz Ahmad, M.

AU - Ahmad, Musheer

AU - Faizan, Mohd

AU - Ahmad, Shabbir

PY - 2020/11/1

Y1 - 2020/11/1

N2 - In this report, two water stable Cd(II) metal–organic clusters using slow evaporation method are designed and synthesized in order to explore for functional applications. The complexes are formulated as [Cd2(pda)2(H2O)6].(H2pda)2 (1) and [Cd4(Hpda)4(µ2-OH)2(Cl)2(H2O)6].2H2O (2) where H2pda = 2,6-pyridine dicarboxylic acid. The synthesized complexes show unusual hepta-coordinated geometry around the central metal ion. 1 is dinuclear while 2 is a tetranuclear discrete complex. The tetranuclear complex is the very first example of cadmium with H2pda ligand. The two complexes were characterized by various spectroscopic studies and with the help of single crystal technique the, structures of 1 and 2 was elucidated. Various non covalent interactions such as π-π and C[sbnd]H…π consolidate the network against water solubility. The metal–organic clusters exhibit various non-covalent interactions which were further verified by Hirshfeld surface analysis. The DFT calculations were also performed on both the complex which corroborate the electronic and spectral aspects of complexes. The stability of 1 and 2 was checked using the PXRD pattern of 1 and 2 after 10 hrs in water and it shows the identical pattern even after the 24 hrs. Further, the metal–organic clusters were checked for their adsorption property towards the cationic dye such as Rhodamine B. Out of the two complexes, only 2 shows better adsorption property due to its better stability in water. The mechanism of dye adsorption is also explored.

AB - In this report, two water stable Cd(II) metal–organic clusters using slow evaporation method are designed and synthesized in order to explore for functional applications. The complexes are formulated as [Cd2(pda)2(H2O)6].(H2pda)2 (1) and [Cd4(Hpda)4(µ2-OH)2(Cl)2(H2O)6].2H2O (2) where H2pda = 2,6-pyridine dicarboxylic acid. The synthesized complexes show unusual hepta-coordinated geometry around the central metal ion. 1 is dinuclear while 2 is a tetranuclear discrete complex. The tetranuclear complex is the very first example of cadmium with H2pda ligand. The two complexes were characterized by various spectroscopic studies and with the help of single crystal technique the, structures of 1 and 2 was elucidated. Various non covalent interactions such as π-π and C[sbnd]H…π consolidate the network against water solubility. The metal–organic clusters exhibit various non-covalent interactions which were further verified by Hirshfeld surface analysis. The DFT calculations were also performed on both the complex which corroborate the electronic and spectral aspects of complexes. The stability of 1 and 2 was checked using the PXRD pattern of 1 and 2 after 10 hrs in water and it shows the identical pattern even after the 24 hrs. Further, the metal–organic clusters were checked for their adsorption property towards the cationic dye such as Rhodamine B. Out of the two complexes, only 2 shows better adsorption property due to its better stability in water. The mechanism of dye adsorption is also explored.

KW - Cadmium complexes

KW - DFT calculations

KW - Dye adsorption

KW - Metal-clusters

KW - Rhodamine B

UR - https://www.scopus.com/pages/publications/85088631238

U2 - 10.1016/j.ica.2020.119872

DO - 10.1016/j.ica.2020.119872

M3 - Article

AN - SCOPUS:85088631238

SN - 0020-1693

VL - 512

JO - Inorganica Chimica Acta

JF - Inorganica Chimica Acta

M1 - 119872

ER -

Synthesis, characterization and DFT studies of water stable Cd(II) metal–organic clusters with better adsorption property towards the organic pollutant in waste water

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

UN SDGs

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