Comprehensive studies of non-covalent interactions within four new Cu(II) supramolecules
نویسنده:
, , , , , , , , ,سال
: 2012
چکیده: This work investigates the supramolecular aggregation of Cu(II) complexes based on a combination
of the heterocyclic N-donor ligand 2-aminopyrimidine (2-apym) and a variety of different carboxylate
ligands, like salicylic acid (H2SAL), maleic acid (H2MAL), and glycine (HGLY). Four new Cu(II)
complexes [Cu(HSAL)2(2-apym)2](I), [Cu(HSAL)2(2-apym)2]? (H2SAL)2(2-apym) (I\\'), {(H2-apym)[Cu(GLY)(m-Cl)2Cl]}n (II) and [Cu(m-MAL)(2-apym)]n (III) have been synthesized and
characterized by elemental analyses, FT-IR spectra, and X-ray structural analyses. I and I9 appear as
molecular clusters whereas II is a 1-D coordination polymer with weak axial Cu–Cl interactions.
However the last one shows a 2-D coordination polymer with trigonal bipyramidal geometry for
Cu(II) ion. The two last cases have no molecular fragments packed with non-covalent interactions. In
these new supramolecular compounds, existent species join together with the cooperation of multiple
inter/intra-molecular classical O–H…O/N, N–H…O/N, and non-classical N–H…Cl hydrogen bonds
(H-bonds), offset face to face p…p, edge to face C/N–H…p, and lp…p stacking interactions in the
form of various homo/hetero-synthons leading to architecturally different structures. DFT
calculations were used to estimate the binding energy of the involved non-covalent interactions and
whole stabilization energy of related network of I, I9, and II. Theoretical calculations facilitate the
comparison of intermolecular interactions, which demonstrate that for all of I–II, N–H…N and N–
H…O H-bonds govern the network formation. The equilibrium constants for the three proton-transfer systems including SAL/2-apym, GLY/2-apym, MAL/2-apym, the stoichiometry and stability
of complexation of these systems with Cu2+
ion in aqueous solution were investigated by
potentiometric pH titration method. The stoichiometries of the most complex species in solution was
compared to the crystalline Cu2+
ion complexes with the cited proton-transfer systems.
of the heterocyclic N-donor ligand 2-aminopyrimidine (2-apym) and a variety of different carboxylate
ligands, like salicylic acid (H2SAL), maleic acid (H2MAL), and glycine (HGLY). Four new Cu(II)
complexes [Cu(HSAL)2(2-apym)2](I), [Cu(HSAL)2(2-apym)2]? (H2SAL)2(2-apym) (I\\'), {(H2-apym)[Cu(GLY)(m-Cl)2Cl]}n (II) and [Cu(m-MAL)(2-apym)]n (III) have been synthesized and
characterized by elemental analyses, FT-IR spectra, and X-ray structural analyses. I and I9 appear as
molecular clusters whereas II is a 1-D coordination polymer with weak axial Cu–Cl interactions.
However the last one shows a 2-D coordination polymer with trigonal bipyramidal geometry for
Cu(II) ion. The two last cases have no molecular fragments packed with non-covalent interactions. In
these new supramolecular compounds, existent species join together with the cooperation of multiple
inter/intra-molecular classical O–H…O/N, N–H…O/N, and non-classical N–H…Cl hydrogen bonds
(H-bonds), offset face to face p…p, edge to face C/N–H…p, and lp…p stacking interactions in the
form of various homo/hetero-synthons leading to architecturally different structures. DFT
calculations were used to estimate the binding energy of the involved non-covalent interactions and
whole stabilization energy of related network of I, I9, and II. Theoretical calculations facilitate the
comparison of intermolecular interactions, which demonstrate that for all of I–II, N–H…N and N–
H…O H-bonds govern the network formation. The equilibrium constants for the three proton-transfer systems including SAL/2-apym, GLY/2-apym, MAL/2-apym, the stoichiometry and stability
of complexation of these systems with Cu2+
ion in aqueous solution were investigated by
potentiometric pH titration method. The stoichiometries of the most complex species in solution was
compared to the crystalline Cu2+
ion complexes with the cited proton-transfer systems.
کلیدواژه(گان): copper,crystal engineering,proton transfer,salicylic acid (H2SAL),maleic acid (H2MAL),glycine (HGLY),2-aminopyrimidine (2-apym),binding energy,DFT
کالکشن
:
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آمار بازدید
Comprehensive studies of non-covalent interactions within four new Cu(II) supramolecules
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contributor author | مسعود میرزائی شهرابی | en |
contributor author | حسین اشتیاق حسینی | en |
contributor author | M. Chahkandi | en |
contributor author | نفیسه الفی | en |
contributor author | A. Shokrollahi | en |
contributor author | N. Shokrollahi | en |
contributor author | A. Janiak | en |
contributor author | Masoud Mirzaei Shahrabi | fa |
contributor author | Hossein Eshtiagh Hosseini | fa |
contributor author | Nafiseh Alfi | fa |
date accessioned | 2020-06-06T13:10:06Z | |
date available | 2020-06-06T13:10:06Z | |
date issued | 2012 | |
identifier uri | https://libsearch.um.ac.ir:443/fum/handle/fum/3344314?locale-attribute=fa | |
description abstract | This work investigates the supramolecular aggregation of Cu(II) complexes based on a combination of the heterocyclic N-donor ligand 2-aminopyrimidine (2-apym) and a variety of different carboxylate ligands, like salicylic acid (H2SAL), maleic acid (H2MAL), and glycine (HGLY). Four new Cu(II) complexes [Cu(HSAL)2(2-apym)2](I), [Cu(HSAL)2(2-apym)2]? (H2SAL)2(2-apym) (I\\'), {(H2-apym)[Cu(GLY)(m-Cl)2Cl]}n (II) and [Cu(m-MAL)(2-apym)]n (III) have been synthesized and characterized by elemental analyses, FT-IR spectra, and X-ray structural analyses. I and I9 appear as molecular clusters whereas II is a 1-D coordination polymer with weak axial Cu–Cl interactions. However the last one shows a 2-D coordination polymer with trigonal bipyramidal geometry for Cu(II) ion. The two last cases have no molecular fragments packed with non-covalent interactions. In these new supramolecular compounds, existent species join together with the cooperation of multiple inter/intra-molecular classical O–H…O/N, N–H…O/N, and non-classical N–H…Cl hydrogen bonds (H-bonds), offset face to face p…p, edge to face C/N–H…p, and lp…p stacking interactions in the form of various homo/hetero-synthons leading to architecturally different structures. DFT calculations were used to estimate the binding energy of the involved non-covalent interactions and whole stabilization energy of related network of I, I9, and II. Theoretical calculations facilitate the comparison of intermolecular interactions, which demonstrate that for all of I–II, N–H…N and N– H…O H-bonds govern the network formation. The equilibrium constants for the three proton-transfer systems including SAL/2-apym, GLY/2-apym, MAL/2-apym, the stoichiometry and stability of complexation of these systems with Cu2+ ion in aqueous solution were investigated by potentiometric pH titration method. The stoichiometries of the most complex species in solution was compared to the crystalline Cu2+ ion complexes with the cited proton-transfer systems. | en |
language | English | |
title | Comprehensive studies of non-covalent interactions within four new Cu(II) supramolecules | en |
type | Journal Paper | |
contenttype | External Fulltext | |
subject keywords | copper | en |
subject keywords | crystal engineering | en |
subject keywords | proton transfer | en |
subject keywords | salicylic acid (H2SAL) | en |
subject keywords | maleic acid (H2MAL) | en |
subject keywords | glycine (HGLY) | en |
subject keywords | 2-aminopyrimidine (2-apym) | en |
subject keywords | binding energy | en |
subject keywords | DFT | en |
journal title | CrystEngComm | fa |
pages | 8468-8484 | |
journal volume | 14 | |
journal issue | 22 | |
identifier link | https://profdoc.um.ac.ir/paper-abstract-1030849.html | |
identifier articleid | 1030849 |