DFT studies of copper(II) complexes of cis-1,2-diaminocyclohexane (Dach) and crystal structure of [Cu(Dach)2(H2O)]Cl2

Sidra Nawaz; Abdul Ghaffar; Wiktor Zierkiewicz; Muhammad Monim-ul-Mehboob; Khurram; Muhammad Nawaz Tahir; Anvarhusein A. Isab; Saeed Ahmad

doi:10.1016/j.molstruc.2017.02.094

DFT studies of copper(II) complexes of cis-1,2-diaminocyclohexane (Dach) and crystal structure of [Cu(Dach)₂(H₂O)]Cl₂

Sidra Nawaz, Abdul Ghaffar, Wiktor Zierkiewicz, Muhammad Monim-ul-Mehboob, Khurram, Muhammad Nawaz Tahir, Anvarhusein A. Isab, Saeed Ahmad^*

^*Corresponding author for this work

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

6 Scopus citations

Abstract

A copper(II) complex, [Cu(Dach)₂(H₂O)]Cl₂ (1) (Dach = cis-1,2-Diaminocyclohexane) has been prepared and characterized by IR spectroscopy and X-ray crystallography. The crystal structure of complex 1 is ionic consisting of [Cu(Dach)₂(H₂O)]²⁺ cation and two chloride counter ions. The copper atom in the complex ion assumes a distorted square pyramidal geometry with water occupying the apical position. The adjacent molecules are joined by hydrogen bonding to form irregular chains. The structures of [Cu(Dach)₂(H₂O)]Cl₂ (1) and three of its analogues, [Cu(Dach)₂Cl]Cl·H₂O (2), [Cu(Dach)₂(H₂O)Cl]Cl (3) and [Cu(Dach)₂Cl₂]·H₂O (4) were predicted by DFT calculations. The DFT results reveal that in the gas phase, the structure 1 is less stable in comparison to the calculated structure, [Cu(Dach)₂Cl₂]·H₂O (4). The additional calculations were performed for the complexes investigated in solution (water) using the polarizable continuum model. According to these calculations, the electronic energies (stabilities) of the complexes 1 and 4 in the solvent are comparable to each other. The atomic charges and second-order interaction energies between orbitals for complexes 1–4 were calculated with natural bond orbital (NBO) analysis.

Original language	English
Pages (from-to)	784-791
Number of pages	8
Journal	Journal of Molecular Structure
Volume	1137
DOIs	https://doi.org/10.1016/j.molstruc.2017.02.094
State	Published - 5 Jun 2017

Bibliographical note

Publisher Copyright:
© 2017 Elsevier B.V.

Keywords

1,2-Diaminocyclohexane
Chloride
Copper(II)
DFT
X-ray structure

ASJC Scopus subject areas

Analytical Chemistry
Spectroscopy
Organic Chemistry
Inorganic Chemistry

Access to Document

10.1016/j.molstruc.2017.02.094

Cite this

@article{182e7153ea0446f2b8eafa060c82025a,

title = "DFT studies of copper(II) complexes of cis-1,2-diaminocyclohexane (Dach) and crystal structure of [Cu(Dach)2(H2O)]Cl2",

abstract = "A copper(II) complex, [Cu(Dach)2(H2O)]Cl2 (1) (Dach = cis-1,2-Diaminocyclohexane) has been prepared and characterized by IR spectroscopy and X-ray crystallography. The crystal structure of complex 1 is ionic consisting of [Cu(Dach)2(H2O)]2+ cation and two chloride counter ions. The copper atom in the complex ion assumes a distorted square pyramidal geometry with water occupying the apical position. The adjacent molecules are joined by hydrogen bonding to form irregular chains. The structures of [Cu(Dach)2(H2O)]Cl2 (1) and three of its analogues, [Cu(Dach)2Cl]Cl·H2O (2), [Cu(Dach)2(H2O)Cl]Cl (3) and [Cu(Dach)2Cl2]·H2O (4) were predicted by DFT calculations. The DFT results reveal that in the gas phase, the structure 1 is less stable in comparison to the calculated structure, [Cu(Dach)2Cl2]·H2O (4). The additional calculations were performed for the complexes investigated in solution (water) using the polarizable continuum model. According to these calculations, the electronic energies (stabilities) of the complexes 1 and 4 in the solvent are comparable to each other. The atomic charges and second-order interaction energies between orbitals for complexes 1–4 were calculated with natural bond orbital (NBO) analysis.",

keywords = "1,2-Diaminocyclohexane, Chloride, Copper(II), DFT, X-ray structure",

author = "Sidra Nawaz and Abdul Ghaffar and Wiktor Zierkiewicz and Muhammad Monim-ul-Mehboob and Khurram and Tahir, \{Muhammad Nawaz\} and Isab, \{Anvarhusein A.\} and Saeed Ahmad",

note = "Publisher Copyright: {\textcopyright} 2017 Elsevier B.V.",

year = "2017",

month = jun,

day = "5",

doi = "10.1016/j.molstruc.2017.02.094",

language = "English",

volume = "1137",

pages = "784--791",

journal = "Journal of Molecular Structure",

issn = "0022-2860",

}

TY - JOUR

T1 - DFT studies of copper(II) complexes of cis-1,2-diaminocyclohexane (Dach) and crystal structure of [Cu(Dach)2(H2O)]Cl2

AU - Nawaz, Sidra

AU - Ghaffar, Abdul

AU - Zierkiewicz, Wiktor

AU - Monim-ul-Mehboob, Muhammad

AU - Khurram,

AU - Tahir, Muhammad Nawaz

AU - Isab, Anvarhusein A.

AU - Ahmad, Saeed

PY - 2017/6/5

Y1 - 2017/6/5

N2 - A copper(II) complex, [Cu(Dach)2(H2O)]Cl2 (1) (Dach = cis-1,2-Diaminocyclohexane) has been prepared and characterized by IR spectroscopy and X-ray crystallography. The crystal structure of complex 1 is ionic consisting of [Cu(Dach)2(H2O)]2+ cation and two chloride counter ions. The copper atom in the complex ion assumes a distorted square pyramidal geometry with water occupying the apical position. The adjacent molecules are joined by hydrogen bonding to form irregular chains. The structures of [Cu(Dach)2(H2O)]Cl2 (1) and three of its analogues, [Cu(Dach)2Cl]Cl·H2O (2), [Cu(Dach)2(H2O)Cl]Cl (3) and [Cu(Dach)2Cl2]·H2O (4) were predicted by DFT calculations. The DFT results reveal that in the gas phase, the structure 1 is less stable in comparison to the calculated structure, [Cu(Dach)2Cl2]·H2O (4). The additional calculations were performed for the complexes investigated in solution (water) using the polarizable continuum model. According to these calculations, the electronic energies (stabilities) of the complexes 1 and 4 in the solvent are comparable to each other. The atomic charges and second-order interaction energies between orbitals for complexes 1–4 were calculated with natural bond orbital (NBO) analysis.

AB - A copper(II) complex, [Cu(Dach)2(H2O)]Cl2 (1) (Dach = cis-1,2-Diaminocyclohexane) has been prepared and characterized by IR spectroscopy and X-ray crystallography. The crystal structure of complex 1 is ionic consisting of [Cu(Dach)2(H2O)]2+ cation and two chloride counter ions. The copper atom in the complex ion assumes a distorted square pyramidal geometry with water occupying the apical position. The adjacent molecules are joined by hydrogen bonding to form irregular chains. The structures of [Cu(Dach)2(H2O)]Cl2 (1) and three of its analogues, [Cu(Dach)2Cl]Cl·H2O (2), [Cu(Dach)2(H2O)Cl]Cl (3) and [Cu(Dach)2Cl2]·H2O (4) were predicted by DFT calculations. The DFT results reveal that in the gas phase, the structure 1 is less stable in comparison to the calculated structure, [Cu(Dach)2Cl2]·H2O (4). The additional calculations were performed for the complexes investigated in solution (water) using the polarizable continuum model. According to these calculations, the electronic energies (stabilities) of the complexes 1 and 4 in the solvent are comparable to each other. The atomic charges and second-order interaction energies between orbitals for complexes 1–4 were calculated with natural bond orbital (NBO) analysis.

KW - 1,2-Diaminocyclohexane

KW - Chloride

KW - Copper(II)

KW - DFT

KW - X-ray structure

UR - https://www.scopus.com/pages/publications/85014475185

U2 - 10.1016/j.molstruc.2017.02.094

DO - 10.1016/j.molstruc.2017.02.094

M3 - Article

AN - SCOPUS:85014475185

SN - 0022-2860

VL - 1137

SP - 784

EP - 791

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

ER -