RSC Advances, ( ISI ), Volume (6), No (11), Year (2016-2) , Pages (9096-9105)

Title : ( Magnetized property effect of a non-aqueous solvent upon complex formation between kryptofix 22DD with lanthanum(III) cation: experimental aspects and molecular dynamics simulation )

Authors: Glamhossein Ronagi , Mostafa Gholizadeh , Fatemeh Moosavi , Iman Razavipanah , hossein azizi toupkanloo , mohammadreza Salavati ,

Citation: BibTeX | EndNote

Abstract

The complexation reaction between La3+ 9 cation and the macrocyclic ligand (kryptofix 22DD) 10 in ordinary methanol (MeOH) and extraordinary methanol solvent (magnetized methanol) 11 exposed in a magnetic field at different temperatures has been investigated using the 12 conductometric method, in order to determine the effect of magnetic solvents on the 13 thermodynamics of the complexation process between the metal cation and the ligand. The stoichiometry of the complex formed between La3+ 14 cation and the ligand is 1:1 [M:L] in both 15 solvent systems. Comparison of the corresponding molar conductivity versus [L]t/[M]t for (kryptofix 22DD.La)3+ 16 complex shows that the complex formed between the metal cation and 17 kryptofix 22DD in the magnetized methanol is weaker compared to the ordinary methanol. The 18 result of the density functional theory clears that addition of the metal ion to the ligand, 19 completely deforms the ligand from its planar shape and the orientation of two carbon chains 20 attached to the ring, changes in comparison with the free ligand. In addition, the moleculardynamics simulation can shed light on the influence of the magnetic field, 21 from the molecular 22 point of view, on the properties of solvents and is able to explain the variation of hydrogen bond 23 and transport properties. These changes may be the reason for the interaction of the solvent and the solute, as well as, the stability constant of the complex formed between La3+ 24 cation and 25 kryptofix 22DD in solutions. As the strength of the magnetic field increases, the number of the 26 hydrogen bonds formed between the methanol molecules increases and the methanol self27 diffusion coefficient decreases. These changes restrict the movement of the molecules which 28 results in increasing the viscosity of the methanol and therefore, the stability constant of the (kryptofix 22DD.La)3+ 29 complex decreases in magnetized methanol with respect to the ordinary methanol.

Keywords

, Complexation● Kryptofix 22DD● Lanthanum(III) cation● Magnetized methanol● 33 Density functional theory● Molecular dynamics simulation● Self, diffusion coefficient
برای دانلود از شناسه و رمز عبور پرتال پویا استفاده کنید.

@article{paperid:1053276,
author = {Ronagi, Glamhossein and Gholizadeh, Mostafa and Moosavi, Fatemeh and Razavipanah, Iman and Azizi Toupkanloo, Hossein and Salavati, Mohammadreza},
title = {Magnetized property effect of a non-aqueous solvent upon complex formation between kryptofix 22DD with lanthanum(III) cation: experimental aspects and molecular dynamics simulation},
journal = {RSC Advances},
year = {2016},
volume = {6},
number = {11},
month = {February},
issn = {2046-2069},
pages = {9096--9105},
numpages = {9},
keywords = {Complexation● Kryptofix 22DD● Lanthanum(III) cation● Magnetized methanol● 33 Density functional theory● Molecular dynamics simulation● Self-diffusion coefficient},
}

[Download]

%0 Journal Article
%T Magnetized property effect of a non-aqueous solvent upon complex formation between kryptofix 22DD with lanthanum(III) cation: experimental aspects and molecular dynamics simulation
%A Ronagi, Glamhossein
%A Gholizadeh, Mostafa
%A Moosavi, Fatemeh
%A Razavipanah, Iman
%A Azizi Toupkanloo, Hossein
%A Salavati, Mohammadreza
%J RSC Advances
%@ 2046-2069
%D 2016

[Download]