Vibrational Spectroscopic Characterization and DFT Study of Palladium (II) Complexes with N-Benzyliminodiacetic Acid Derivatives

Neven  Smrečki; Igor Rončević; Zora  Popović

doi:10.1071/CH16150

Vibrational Spectroscopic Characterization and DFT Study of Palladium (II) Complexes with N-Benzyliminodiacetic Acid Derivatives

Neven Smrečki
, Igor Rončević
, Zora Popović

Computational and Theoretical Chemistry

University of Zagreb

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

Abstract

The reactions of N-benzyliminodiacetic acid (BnidaH₂) and its para-substituted derivatives, namely N-(p-chlorobenzyl)iminodiacetic acid (p-ClBnidaH₂), N-(p-nitrobenzyl)iminodiacetic acid (p-NO2BnidaH₂), and N-(p-methoxybenzyl)iminodiacetic acid (p-MeOBnidaH₂) with sodium tetrachloropalladate(II) were performed in aqueous solutions. Three new complexes [Pd(p-ClBnidaH)₂]·2H₂O (2), [Pd(p-NO2BnidaH)₂]·2H₂O (3), and [Pd(p-MeOBnidaH)₂] (4) were prepared and characterized by infrared spectroscopy and thermogravimetric and differential thermal analyses. The molecular geometry and infrared spectra of these three complexes, together with the previously synthesized [Pd(BnidaH)₂]·2H2O (1a) and [Pd(BnidaH)₂] (1b) were also modelled using density functional theory calculations at the BP86/6–311+G(d,p) level of theory with SDD pseudopotentials.

Original language	English
Pages (from-to)	1285–1291
Number of pages	7
Journal	Australian Journal of Chemistry
Volume	69
Issue number	11
DOIs	https://doi.org/10.1071/CH16150
Publication status	Published - 10 Jun 2016

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@article{df82d94d085d42deb47f57d13515072e,

title = "Vibrational Spectroscopic Characterization and DFT Study of Palladium (II) Complexes with N-Benzyliminodiacetic Acid Derivatives",

abstract = "The reactions of N-benzyliminodiacetic acid (BnidaH2) and its para-substituted derivatives, namely N-(p-chlorobenzyl)iminodiacetic acid (p-ClBnidaH2), N-(p-nitrobenzyl)iminodiacetic acid (p-NO2BnidaH2), and N-(p-methoxybenzyl)iminodiacetic acid (p-MeOBnidaH2) with sodium tetrachloropalladate(II) were performed in aqueous solutions. Three new complexes [Pd(p-ClBnidaH)2]·2H2O (2), [Pd(p-NO2BnidaH)2]·2H2O (3), and [Pd(p-MeOBnidaH)2] (4) were prepared and characterized by infrared spectroscopy and thermogravimetric and differential thermal analyses. The molecular geometry and infrared spectra of these three complexes, together with the previously synthesized [Pd(BnidaH)2]·2H2O (1a) and [Pd(BnidaH)2] (1b) were also modelled using density functional theory calculations at the BP86/6{\textendash}311+G(d,p) level of theory with SDD pseudopotentials.",

author = "Neven Smre{\v c}ki and Igor Ron{\v c}evi{\'c} and Zora Popovi{\'c}",

year = "2016",

month = jun,

day = "10",

doi = "10.1071/CH16150",

language = "English",

volume = "69",

pages = "1285{\textendash}1291",

journal = "Australian Journal of Chemistry",

issn = "0004-9425",

publisher = "CSIRO Publishing ",

number = "11",

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T1 - Vibrational Spectroscopic Characterization and DFT Study of Palladium (II) Complexes with N-Benzyliminodiacetic Acid Derivatives

AU - Smrečki, Neven

AU - Rončević, Igor

AU - Popović, Zora

PY - 2016/6/10

Y1 - 2016/6/10

N2 - The reactions of N-benzyliminodiacetic acid (BnidaH2) and its para-substituted derivatives, namely N-(p-chlorobenzyl)iminodiacetic acid (p-ClBnidaH2), N-(p-nitrobenzyl)iminodiacetic acid (p-NO2BnidaH2), and N-(p-methoxybenzyl)iminodiacetic acid (p-MeOBnidaH2) with sodium tetrachloropalladate(II) were performed in aqueous solutions. Three new complexes [Pd(p-ClBnidaH)2]·2H2O (2), [Pd(p-NO2BnidaH)2]·2H2O (3), and [Pd(p-MeOBnidaH)2] (4) were prepared and characterized by infrared spectroscopy and thermogravimetric and differential thermal analyses. The molecular geometry and infrared spectra of these three complexes, together with the previously synthesized [Pd(BnidaH)2]·2H2O (1a) and [Pd(BnidaH)2] (1b) were also modelled using density functional theory calculations at the BP86/6–311+G(d,p) level of theory with SDD pseudopotentials.

AB - The reactions of N-benzyliminodiacetic acid (BnidaH2) and its para-substituted derivatives, namely N-(p-chlorobenzyl)iminodiacetic acid (p-ClBnidaH2), N-(p-nitrobenzyl)iminodiacetic acid (p-NO2BnidaH2), and N-(p-methoxybenzyl)iminodiacetic acid (p-MeOBnidaH2) with sodium tetrachloropalladate(II) were performed in aqueous solutions. Three new complexes [Pd(p-ClBnidaH)2]·2H2O (2), [Pd(p-NO2BnidaH)2]·2H2O (3), and [Pd(p-MeOBnidaH)2] (4) were prepared and characterized by infrared spectroscopy and thermogravimetric and differential thermal analyses. The molecular geometry and infrared spectra of these three complexes, together with the previously synthesized [Pd(BnidaH)2]·2H2O (1a) and [Pd(BnidaH)2] (1b) were also modelled using density functional theory calculations at the BP86/6–311+G(d,p) level of theory with SDD pseudopotentials.

U2 - 10.1071/CH16150

DO - 10.1071/CH16150

M3 - Article

SN - 0004-9425

VL - 69

SP - 1285

EP - 1291

JO - Australian Journal of Chemistry

JF - Australian Journal of Chemistry

IS - 11

ER -

Vibrational Spectroscopic Characterization and DFT Study of Palladium (II) Complexes with N-Benzyliminodiacetic Acid Derivatives

Abstract

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