DFT Calculations and SEM–EDX Analysis of Copper(II)-Azide Complexes; [Cu(en)2(N3)2] and [Cu(Tmen)(N3)2]2 (Tmen = N,N,N',N'-Tetramethylethylenediamine)

Ghaffar Abdul Ghaffar; Sidra Nawaz; Aisha Munawar; Wiktor Zierkiewicz; Mariusz Michalczyk; Katarzyna Helios; Syed Zajif Hussain; Abdul Rashid; Saeed Ahmad

doi:10.1134/S1990793121090074

DFT Calculations and SEM–EDX Analysis of Copper(II)-Azide Complexes; [Cu(en)₂(N₃)₂] and [Cu(Tmen)(N₃)₂]₂ (Tmen = N,N,N',N'-Tetramethylethylenediamine)

Ghaffar Abdul Ghaffar
, Sidra Nawaz
, Aisha Munawar
, Wiktor Zierkiewicz
, Mariusz Michalczyk
, Katarzyna Helios
, Syed Zajif Hussain
, Abdul Rashid
, Saeed Ahmad

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

1 Scopus citations

Abstract

Abstract: DFT calculations were performed to predict the structures of two copper(II) azide complexes, [Cu(en)₂(N₃)₂] (1) and [Cu(Tmen)(N₃)₂]₂ (2), and to calculate their atomic charges and spin densities using natural bond orbital (NBO) analysis (where, en = 1,2-diaminoethane and Tmen = N,N,N',N'-tetramethylethylenediamine). A reliable assignment of the IR spectrum of complex 2 was made by DFT computations. The SEM–EDX measurements of the two complexes are also reported. The DFT optimization of 1 and 2 reveals that the theoretical models of water solvent are more effective in reproduction of the experimental structures. The results of SEM–EDX analysis described the surface morphologies and confirmed the elemental stoichiometry of the complexes.

Original language	English
Pages (from-to)	S42-S51
Journal	Russian Journal of Physical Chemistry B
Volume	15
DOIs	https://doi.org/10.1134/S1990793121090074
State	Published - Aug 2021
Externally published	Yes

Keywords

azide
copper(II)
DFT
diamines
SEM–EDX

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10.1134/S1990793121090074

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Abdul Ghaffar, G., Nawaz, S., Munawar, A., Zierkiewicz, W., Michalczyk, M., Helios, K., Hussain, S. Z., Rashid, A., & Ahmad, S. (2021). DFT Calculations and SEM–EDX Analysis of Copper(II)-Azide Complexes; [Cu(en)₂(N₃)₂] and [Cu(Tmen)(N₃)₂]₂ (Tmen = N,N,N',N'-Tetramethylethylenediamine). Russian Journal of Physical Chemistry B, 15, S42-S51. https://doi.org/10.1134/S1990793121090074

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title = "DFT Calculations and SEM–EDX Analysis of Copper(II)-Azide Complexes; [Cu(en)2(N3)2] and [Cu(Tmen)(N3)2]2 (Tmen = N,N,N',N'-Tetramethylethylenediamine)",

abstract = "Abstract: DFT calculations were performed to predict the structures of two copper(II) azide complexes, [Cu(en)2(N3)2] (1) and [Cu(Tmen)(N3)2]2 (2), and to calculate their atomic charges and spin densities using natural bond orbital (NBO) analysis (where, en = 1,2-diaminoethane and Tmen = N,N,N',N'-tetramethylethylenediamine). A reliable assignment of the IR spectrum of complex 2 was made by DFT computations. The SEM–EDX measurements of the two complexes are also reported. The DFT optimization of 1 and 2 reveals that the theoretical models of water solvent are more effective in reproduction of the experimental structures. The results of SEM–EDX analysis described the surface morphologies and confirmed the elemental stoichiometry of the complexes.",

keywords = "azide, copper(II), DFT, diamines, SEM–EDX",

author = "\{Abdul Ghaffar\}, Ghaffar and Sidra Nawaz and Aisha Munawar and Wiktor Zierkiewicz and Mariusz Michalczyk and Katarzyna Helios and Hussain, \{Syed Zajif\} and Abdul Rashid and Saeed Ahmad",

note = "Publisher Copyright: {\textcopyright} 2021, Pleiades Publishing, Ltd.",

year = "2021",

month = aug,

doi = "10.1134/S1990793121090074",

language = "English",

volume = "15",

pages = "S42--S51",

journal = "Russian Journal of Physical Chemistry B",

issn = "1990-7931",

publisher = "Pleiades Publishing",

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Abdul Ghaffar, G, Nawaz, S, Munawar, A, Zierkiewicz, W, Michalczyk, M, Helios, K, Hussain, SZ, Rashid, A & Ahmad, S 2021, 'DFT Calculations and SEM–EDX Analysis of Copper(II)-Azide Complexes; [Cu(en)₂(N₃)₂] and [Cu(Tmen)(N₃)₂]₂ (Tmen = N,N,N',N'-Tetramethylethylenediamine)', Russian Journal of Physical Chemistry B, vol. 15, pp. S42-S51. https://doi.org/10.1134/S1990793121090074

TY - JOUR

T1 - DFT Calculations and SEM–EDX Analysis of Copper(II)-Azide Complexes; [Cu(en)2(N3)2] and [Cu(Tmen)(N3)2]2 (Tmen = N,N,N',N'-Tetramethylethylenediamine)

AU - Abdul Ghaffar, Ghaffar

AU - Nawaz, Sidra

AU - Munawar, Aisha

AU - Zierkiewicz, Wiktor

AU - Michalczyk, Mariusz

AU - Helios, Katarzyna

AU - Hussain, Syed Zajif

AU - Rashid, Abdul

AU - Ahmad, Saeed

PY - 2021/8

Y1 - 2021/8

N2 - Abstract: DFT calculations were performed to predict the structures of two copper(II) azide complexes, [Cu(en)2(N3)2] (1) and [Cu(Tmen)(N3)2]2 (2), and to calculate their atomic charges and spin densities using natural bond orbital (NBO) analysis (where, en = 1,2-diaminoethane and Tmen = N,N,N',N'-tetramethylethylenediamine). A reliable assignment of the IR spectrum of complex 2 was made by DFT computations. The SEM–EDX measurements of the two complexes are also reported. The DFT optimization of 1 and 2 reveals that the theoretical models of water solvent are more effective in reproduction of the experimental structures. The results of SEM–EDX analysis described the surface morphologies and confirmed the elemental stoichiometry of the complexes.

AB - Abstract: DFT calculations were performed to predict the structures of two copper(II) azide complexes, [Cu(en)2(N3)2] (1) and [Cu(Tmen)(N3)2]2 (2), and to calculate their atomic charges and spin densities using natural bond orbital (NBO) analysis (where, en = 1,2-diaminoethane and Tmen = N,N,N',N'-tetramethylethylenediamine). A reliable assignment of the IR spectrum of complex 2 was made by DFT computations. The SEM–EDX measurements of the two complexes are also reported. The DFT optimization of 1 and 2 reveals that the theoretical models of water solvent are more effective in reproduction of the experimental structures. The results of SEM–EDX analysis described the surface morphologies and confirmed the elemental stoichiometry of the complexes.

KW - azide

KW - copper(II)

KW - DFT

KW - diamines

KW - SEM–EDX

UR - https://www.scopus.com/pages/publications/85120893450

U2 - 10.1134/S1990793121090074

DO - 10.1134/S1990793121090074

M3 - Article

AN - SCOPUS:85120893450

SN - 1990-7931

VL - 15

SP - S42-S51

JO - Russian Journal of Physical Chemistry B

JF - Russian Journal of Physical Chemistry B

ER -

DFT Calculations and SEM–EDX Analysis of Copper(II)-Azide Complexes; [Cu(en)₂(N₃)₂] and [Cu(Tmen)(N₃)₂]₂ (Tmen = N,N,N',N'-Tetramethylethylenediamine)

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Keywords

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