Experimental and computational studies on a new mixed ligand <i>oxido</i>–rhenium(V) compound

Saha, Pinki; Naskar, Jnan Prakash; Majumder, Smita; Saha, Baptu; Ganguly, Rakesh; Bhattacharya, Arnab; Chowdhury, Shubhamoy

doi:10.1002/jccs.201800033

Cited by 7 publications

(5 citation statements)

References 74 publications

(25 reference statements)

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“…These results are in agreement with the theoretical calculations. The experimental and calculated IR spectra of ligands and their complexes agree extremely well with respect to their peak frequencies, band intensities and the shapes of the bands …”

Section: Resultsmentioning

confidence: 63%

Synthesis and characterization of Ni(II) complexes bearing of 2‐(1H–benzimidazol‐2‐yl)‐phenol derivatives as highly active catalysts for ethylene oligomerization

Haghverdi

Tadjarodi

Bahri‐Laleh

et al. 2017

Applied Organom Chemis

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Novel Ni(II) complexes of 2‐(1H–benzimidazol‐2‐yl)‐phenol derivatives (HLx: x = 1–5; C1–C5) have been synthesized and characterized. In the mononuclear complexes, the ligands were coordinated as bidentate, via one imine nitrogen and the phenolate oxygen atoms. The structures of the compounds were confirmed on the basis of FT‐IR, UV–Vis, 1H‐, 13C–NMR, inductively coupled plasma and elemental analyses (C, H and N). The purity of these compounds was ascertained by melting point (m.p.) and thin‐layer chromatography. The geometry optimization and vibrational frequency calculations of the compounds were performed using Gaussian 09 program with B3LYP/TZVP level of theory. All Ni(II) complexes were activated with diethylaluminum chloride (Et2AlCl), so that C2 showed the highest activity [6600 kg mol−1 (Ni) h−1], where the ligand contains a chlorine substituent. Oligomers obtained from the complexes consist mainly of dimer and trimer, and also exhibit high selectivity for linear 1‐butene and 1‐hexene. Both the steric and electronic effects of coordinative ligands affect the catalytic activity and the properties of the catalytic products.

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Section: Resultsmentioning

confidence: 63%

Synthesis and characterization of Ni(II) complexes bearing of 2‐(1H–benzimidazol‐2‐yl)‐phenol derivatives as highly active catalysts for ethylene oligomerization

Haghverdi

Tadjarodi

Bahri‐Laleh

et al. 2017

Applied Organom Chemis

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“…We have also calculated the chemical hardness (η), chemical potential (μ), chemical electrophilicity index (ω) and softness (s) for both complex 1 a and 1 b (Table 2). The global indices were calculated using energy calculation data of the optimized structure of the complex 1 a and complex 1 b by standard formula [40–43] . From the calculation, complex 1 a is found as harder than 1 b as it has higher chemical hardness and lower softness value.…”

Section: Resultsmentioning

confidence: 99%

Quest for Zinc Methoxyisoporphyrin Molecules: Experimental and Theoretical Studies

Borah¹,

Yamang²,

Singh³

et al. 2022

ChemistrySelect

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This study describes the synthesis, characterization and theoretical studies of two new zinc isoporphyrin compounds, [5‐(methoxy)‐5,10,15,20‐tetrakis(4‐hydroxy)‐5,15H‐porphinato]zinc(II) 1 b, and [5‐(methoxy)‐5,10,15,20‐tetrakis(4‐methyl)‐5,15H‐porphinato]zinc(II) 2 b. Meso‐tetra(4‐hydroxyphenyl)zinc porphyrin, [ZnT(4‐OH)PP], 1 a and, meso‐tetra(4‐methylphenyl)zinc porphyrin, [ZnT(4‐CH3)PP] 2 a were used as a parent porphyrins to synthesize the respective isoporphyrin complexes in the presence of ceric ammonium nitrate (CAN) in methanol medium. The synthesized isoporphyrin compounds are characterized using all standard spectroscopic techniques like UV‐Visible, IR, 1HNMR, and ESI‐Mass spectrometric method. Theoretical calculations at the DFT level was performed to understand the properties and reactivity of the isoporphyrins. To get some insight into the mechanism of isoporphyrin formation via zinc porphyrin dication, the geometry of zinc porphyrin dication [ZnT(4‐OH)PP]++ was optimized and the distribution of Mulliken charge in the dication ring was calculated. The higher positive charge at the meso C‐atoms of the zinc porphyrin dication with respect to other ring carbon atoms supports the proposed nucleophilic attack at the meso carbon of the dication. The DFT calculations studied here is suitable to understand the mechanism of formation of isoporphyrins in the presence of nucleophiles, unique electronic spectra, and redox properties of isoporphyrins.

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“…These variations are reasonable since the theoretical calculations are based on the gas phase. The computed data are often at variance with the experimental data …”

Section: Resultsmentioning

confidence: 99%

“…Similarly, the theoretically reproduced UV–visible bands for [WO(O 2 ) 2 (CO 3 )] 2− and [WO(O 2 )(SO 4 )(H 2 O) 2 ] are correlated with the observed bands at ~250, 208, and 245 nm, respectively (Table ). These transitions are probably a combination of LMCT and the high‐energy ligand‐to‐ligand charge transfer (LLCT) transitions, respectively …”

Section: Resultsmentioning

confidence: 99%

Syntheses, Structural Characterization, Reactivity, and Theoretical Studies on Some Heteroligand Oxoperoxotungstate(VI)

Das

Chowdhury

Purkayastha

2016

Journal of the Chinese Chemical Society

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White microcrystalline diamagnetic oxoperoxotungstate(VI) complexes K[WO(O2)2F]·H2O, K2[WO(O2)2(CO3)]·H2O, [WO(O2)(SO4)(H2O)2] have been synthesized from reaction of Na2WO4·2H2O with aqueous HF, solid KHCO3, aqueous H2SO4 (W:F− 1:3; W: CO3 2 − 1:1; and W: SO4 2 − 1:3), and an excess of 30% H2O2 at pH 7.5–8. Precipitation was completed by the addition of precooled acetone. The occurrence of terminal WO and triangular bidentate O2 2 −(C 2 v ) in the synthesized compounds was ascertained from IR spectra. The IR spectra also suggested that the F− and SO4 2 − ions in K[WO(O2)2F]·H2O and [WO(O2)(SO4)(H2O)2] were bonded to the WO +4 center in monodentate manner, while CO3 2 − ion in K2[WO(O2)2(CO3)]·H2O binds the metal center in bidentate chelating fashion. The complex [WO(O2)(SO4)(H2O)2] is stable upto 110°C. The water molecule in [WO(O2)(SO4)(H2O)2] is coordinated to the WO +4 center, whereas it occurs as water of crystallization in the corresponding peroxo(fluoro) and peroxo(carbonato) compounds. Mass spectra of the compounds are in good agreement with the molecular formulae of the complexes. K2[WO(O2)2(CO3)]·H2O acts as an oxidant for bromide in the aqueous‐phase bromination of organic substrates to the corresponding bromo‐organics, and the complex also oxidizes Hantzsch‐1,4‐dihydropyridine to the corresponding pyridine derivative in excellent yield at room temperature. Density functional theory computation was carried out to compute the frequencies of relevant vibrational modes and electronic properties, and the results are in agreement with the experimentally obtained data.

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Experimental and computational studies on a new mixed ligand oxido–rhenium(V) compound

Cited by 7 publications

References 74 publications

Synthesis and characterization of Ni(II) complexes bearing of 2‐(1H–benzimidazol‐2‐yl)‐phenol derivatives as highly active catalysts for ethylene oligomerization

Synthesis and characterization of Ni(II) complexes bearing of 2‐(1H–benzimidazol‐2‐yl)‐phenol derivatives as highly active catalysts for ethylene oligomerization

Quest for Zinc Methoxyisoporphyrin Molecules: Experimental and Theoretical Studies

Syntheses, Structural Characterization, Reactivity, and Theoretical Studies on Some Heteroligand Oxoperoxotungstate(VI)

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