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Keypour, Hassan; Salehzadeh, Sadegh

doi:10.1023/a:1007017400893

Cited by 37 publications

(26 citation statements)

References 6 publications

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“…For this purpose these ligands, except for tren, were synthesized according to literature methods. [7][8][9][10] The hydrochloride salt of tren was also prepared through addition of an excess amount of hydrochloric acid to concentrated ethanolic solution of this amine. The NMR spectra were recorded on a Jeol FX 90 MHz NMR spectrophotometer in the same conditions.…”

Section: Methodsmentioning

confidence: 99%

“…This will give us more evidence to confirm the latter conformation for the fully protonated form of these polyamines in solution. Furthermore, our own interest in the synthesis, application and theoretical study on tripodal tetraamine ligands [4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] prompted us to check, for the first time, whether GIAO and CSGT/HF predictions of NMR parameters are suitable methods for computing isotropic shielding constants of these polyamines.…”

Section: Introductionmentioning

confidence: 99%

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A Comparison between the Experimental and Theoretical Investigations on Carbon‐13 Isotropic Shielding Constants of Some Tripodal Tetraamine Ligands

Salehzadeh

Bayat

2007

J Chinese Chemical Soc

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The direct implementation of GIAO and CSGT methods for calculation of 13C isotropic shielding constants of fully protonated forms of six tripodal tetraamine ligands tren, pee, ppe, tpt, epb and ppb at the Hartree‐Fock level of theory are presented. The shielding constants were determined using hybrid methods (including a mixture of Hartree‐Fock exchange and DFT exchange‐correlation) and are close to the experimental data. A splayed‐like conformation was considered for fully protonated forms of all ligands, and it was confirmed that this is the most stable conformation for the latter form of such ligands. A good linear correlation between the calculated chemical shielding at gas‐phase and experimental shift values in D2O solution was obtained.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A Comparison between the Experimental and Theoretical Investigations on Carbon‐13 Isotropic Shielding Constants of Some Tripodal Tetraamine Ligands

Salehzadeh

Bayat

2007

J Chinese Chemical Soc

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“…Previously, we and others have reported a one-step synthesis of Schiff base macrocyclic complexes bearing a primary amino group in the pendant arm via a template condensation between 2,6-diacetylpyridine and tripodal aliphatic tetraamines [6][7][8][9][10]. In the last decade, we have used 2,6-diacetylpyridine, 2,6-diformylpyridine, and 2,9-dicarboxaldehyde-1,10-phenanthroline as precursors to achieve several kinds of cyclocondensation reactions with a series of multi-amine derivatives, and a number of pendant-armed macrocycles have been prepared in this way [11][12][13].…”

Section: Introductionmentioning

confidence: 99%

Synthesis and characterization of three heptaaza manganese(II) macrocyclic Schiff base complexes containing two 2-pyridylmethyl pendant arms

Keypour

Dehghani-Firouzabadi

Khavasi

2011

Transition Met Chem

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Three new Mn(II) bis(pendant arm)-macrocyclic Schiff base complexes, [MnL n ] 2? (n = 1, 2, 3), have been prepared via cyclocondensation of 2,6-diacetylpyridine with three different branched hexadentate amines (3,6-bis(2-pyridylmethyl)-3,6-diazaoctane-1,8-diamine (1), 3,7-bis(2-pyridylmethyl)-3,7-diazanonane-1,9-diamine (2) and 3,8-bis(2-pyridylmethyl)-3,8-diazadecane-1,10-diamine (3)) in the presence of MnCl 2 in methanol. The ligands, L, are 15-, 16-and 17-membered pentaaza macrocycles having two 2-pyridylmethyl pendant arms [L 1 ; 2,13-dimethyl-6,9-bis(2-pyridylmethyl)-3, 6,9,12,18-pentaazabicyclo[12.3.

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“…First, we have been interested in the synthesis of tripodal tetraamine ligands and corresponding macrocyclic and macroacyclic complexes. [22][23][24][25][26] Second, the formation constants of both the latter complexes and their protonated form have been reported in the literature. 27 Third, the molecular structures and correct formulations for a number of present metal complexes and their protonated form have been determined by X-ray crystal structure analysis.…”

Section: Introductionmentioning

confidence: 99%

Theoretical studies on the structure and protonation of Cu(II) complexes of a series of tripodal aliphatic tetraamines: Good correlations with the experimental data

Salehzadeh

Bayat

2010

J Comput Chem

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DFT(B3LYP) studies on first protonation step of a series of Cu(II) complexes of some tripodal tetraamines with general formula N[(CH(2))(n)NH(2)][(CH(2))(m)NH(2)][(CH(2))(p)NH(2)] (n = m = p = 2, tren; n = 3, m = p = 2, pee; n = m = 3, p = 2, ppe; n = m = 3, tpt; n = 2, m = 3, p = 4, epb; and n = m = 3, p = 4; ppb) are reported. First, the gas-phase proton macroaffinity of all latter complexes was calculated with considering following simple reaction: [Cu(L)](2+)(g) + H(+)(g) --> [Cu(HL)](3+)(g). The results showed that there is a good correlation between the calculated proton macroaffinities of all complexes with their stability constants in solution. Then, we tried to determine the possible reliable structures for microspecies involved in protonation process of above complexes. The results showed that, similar to the solid state, the [Cu(L)(H(2)O)](2+) and [Cu(HL)(H(2)O)(2)](3+) are most stable species for latter complexes and their protonated form, respectively, at gas phase. We found that there are acceptable correlations between the formation constants of above complexes with both the -Delta E and -Delta G of following reaction: [Cu(L)(H(2)O)](2+)(g) + H(+)(g) + H(2)O(g) --> [Cu(HL)(H(2)O)(2)](3+)(g). The -Delta E of the latter reaction can be defined as a theoretically solvent-proton macroaffinity of reactant complexes because they have gained one proton and one molecule of the solvent. The unknown formation constant of [Cu(epb)](2+) complex was also predicted from the observed correlations. In addition, the first proton affinity of all complexes was studied in solution using DPCM and CPCM methods. It was shown that there is an acceptable correlation between the solvent-proton affinities of [Cu(L)(H(2)O)](2+) complexes with formation constants of [Cu(HL)(H(2)O)(2)](3+) complexes in solution.

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Cited by 37 publications

References 6 publications

A Comparison between the Experimental and Theoretical Investigations on Carbon‐13 Isotropic Shielding Constants of Some Tripodal Tetraamine Ligands

A Comparison between the Experimental and Theoretical Investigations on Carbon‐13 Isotropic Shielding Constants of Some Tripodal Tetraamine Ligands

Synthesis and characterization of three heptaaza manganese(II) macrocyclic Schiff base complexes containing two 2-pyridylmethyl pendant arms

Theoretical studies on the structure and protonation of Cu(II) complexes of a series of tripodal aliphatic tetraamines: Good correlations with the experimental data

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