Iranian Chemical Society
Inorganic Chemistry Research
2538-1865
5
2
2021
12
01
Copper(II) and Vanadium(IV) Complexes of New Modified Poly(vinyl chloride) Schiff Base for Catalytic Studies in Knoevenagel Condensation
163
172
EN
Isona
Soghli
Department of Chemistry, Faculty of Science, Golestan University, Gorgan, Iran
isoghli@yahoo.com
Aliakbar
Dehno Khalaji
Department of Chemistry, Faculty of Science, Golestan University, Gorgan, Iran
alidkhalaji@yahoo.com
Gholamhosein
Grivani
School of Chemistry, Damghan University, Damghan, Iran
ggivani@du.ac.ir
10.22036/icr.2021.259691.1096
At first, new pendant Schiff base PVC-en-3MSSB was prepared by modification of PVC at the presence of ethylene diamine and 3-methoxy salicylaldehde (3MS). Then, from the reaction of PVC-en-3MSSB and Cu(OAC)2 or VO(acac)2, PVC pendant complexes PVC-en-3MSSB-Cu (1) and PVC-en-3MSSB-VO (2) were prepared. All compounds were characterized by FT-IR, XRD, TGA, DTA and TEM. FT-IR and XRD results confirmed the preparation of all compounds. TGA results show that the stability of complex 1 is higher than 2 and PVC-en-3MSSB. In addition, the catalytic properties of the complexes in Knoevenagel condensation for synthesis of 4-hydroxysalicydenebarbituric acid are investigated and the results show that the vanadium(IV) complex has a better catalytic properties.
Poly(Vinyl Chloride),Pendant Schiff base,Modification,Knoevenagel condensation
https://www.inorgchemres.org/article_129560.html
https://www.inorgchemres.org/article_129560_5544390b32046eb70f8fcac693396539.pdf
Iranian Chemical Society
Inorganic Chemistry Research
2538-1865
5
2
2021
12
01
C‒X vs C‒H activation for the synthesis of the cyclometalated complexes [Pd(YPhbpy)X] (HPhbpy = 6-phenyl-2,2’-bipyridine; X/Y = (pseudo)halides)
173
192
EN
Rene
von der Stück
0000-0001-7845-3606
Universität zu Köln, Department Für Chemie, Institut Für Anorganische Chemie, Greinstraße 6, D-50939 Köln, Germany
rene.vonderstueck@gmx.de
Simon
Schmitz
0000-0003-4229-4572
Universität zu Köln, Department Für Chemie, Institut Für Anorganische Chemie, Greinstraße 6, D-50939 Köln, Germany
s.schmitz@uni-koeln.de
Axel
Klein
0000-0003-0093-961
Universität zu Köln, Department Für Chemie, Institut Für Anorganische Chemie, Greinstraße 6, D-50939 Köln, Germany
axel.klein@uni-koeln.de
10.22036/icr.2021.278938.1101
The organometallic Pd(II) complexes [Pd(Phbpy)X] (X = Cl, Br, or I) containing the tridentate C^N^N cyclometalating ligand 6-(phen-2-ide)-2,2’-bipyridine (–Phbpy) were synthesised through oxidative addition using the protoligands X‒Phbpy (X = Cl, Br, and I) and [Pd<sub>2</sub>(dba)<sub>3</sub>] tris(dibenzylideneacetone)dipalladium(0) in yields ranging from 23 to 51%. Further complexes [Pd(YPhbpy)Cl] resulted from C‒H palladation of the protoligand derivatives Y‒Phbpy with Y = F, Cl, Br, H, HO, MeO, and triflate) with K<sub>2</sub>PdCl<sub>4</sub> in yields ranging from 52 to 98%. All protoligands and Pd(II) complexes were fully characterised using mass spectrometry (MS), nuclear magnetic resonance (NMR) spectroscopy, and single crystal X-ray diffraction (XRD) for Y = F, MeO. The complexes were studied in detail using electrochemical (cyclic voltammetry) and spectroelectrochemical (UV-vis absorption) methods and UV-vis absorption spectroscopy. Relative shifts in the potentials of the ligand centred electrochemical reductions in the range ‒1.7 to ‒2.7 (vs. ferrocene/ferrocenium) or the Pd‒X centred oxidations around +1 V are in excellent agreement with variations in the density functional theory (DFT) calculated highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) constitutions. Long-wavelength absorption maxima attributable to metal(d)-to-ligand(π*) charge transfer transition observed in the range 350 to 550 nm were successfully modelled using time-dependent methods (TD-DFT) showing small contributions from triplet states.
Palladium,cyclometalation,C‒X activation,C‒H activation,Spectroelectrochemistry
https://www.inorgchemres.org/article_132488.html
https://www.inorgchemres.org/article_132488_03e01df0bc71443c01886586752aa335.pdf
Iranian Chemical Society
Inorganic Chemistry Research
2538-1865
5
2
2021
12
01
Synthesis of OMS-2/NaY Zeolite hybrid materials as a catalyst for oxidation of phenol
193
200
EN
Mojgan
Zendehdel
Department of Chemistry, Faculty of Science, Arak University, Arak 38156-8-8349, Iran.
mojganzendehdel@yahoo.com
Mahbobeh
Haddadi
Department of Chemistry, Faculty of Science, Arak University, Arak 38156-8-8349, Iran.
m-hadadi@m.sc.araku.ac.ir
Zohreh
Mortezaei
Department of Chemistry, Faculty of Science, Arak University, Arak 38156-8-8349, Iran.
zeoserchear@yahoo.com
10.22036/icr.2021.287321.1104
In this work, K-OMS compound was synthesized and then K was exchanged with Cu.<strong> </strong>In the second step Cu-OMS introduced to NaY zeolite and the synthesis zeolite/Cu-OMS hybrid materials were characterized by several techniques: Fourier Transform Infrared spectroscopy (FTIR), X-ray diffraction (XRD), thermogravimetric analysis (TGA) and Burner-Emmet-Taller (BET). The results showed that a new structure from zeolite and OMS was obtained. The catalytic activity of zeolite/Cu-OMS was investigated for oxidation of phenol to catechol and hydroquinone in present of hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) as oxidant in different solvents. The activity of phenol oxidation decreases in the series Cu-OMS-2/NaY>OMS-2/NaY at mild conditions. The effect of different factors such as amount of catalyst, temperature, type of oxidant and solvent was investigated. Finally, the kinetic of phenol oxidation with excess H<sub>2</sub>O<sub>2 </sub>over zeolite/M-OMS catalysts at several temperatures (40, 60 and 80 °C) was studied. These catalysts were very stable and could be reused for more than three times. The results showed a pseudo-first order kinetic with respect to phenol and the catalytic reaction occurred via a radical mechanism. Some advantages of this green catalyst are easy purification, environmental friendly, low catalyst loadings and non-toxic nature
Octahedral molecular sieve (OMS-2),Zeolite,Composite,Oxidation of phenol
https://www.inorgchemres.org/article_134601.html
https://www.inorgchemres.org/article_134601_aa65da772b6fdc4ca16b9eaf92b85095.pdf
Iranian Chemical Society
Inorganic Chemistry Research
2538-1865
5
2
2021
12
01
Synthesis and characterization of a dioxomolybdenum(VI) aminohydrazone complex and its performance as an efficient homogeneous catalyst in the selective oxidation of benzylic alcohols
201
206
EN
Hadi
Kargar
0000-0002-2817-0937
Department of Chemical Engineering, Faculty of Engineering, Ardakan University, P.O. Box 184, Ardakan, Iran
hadi_kargar@yahoo.com
Mehdi
Fallah-Mehrjardi
Department of Chemistry, Payame Noor University, 19395-3697, Tehran, Iran
nabavizadeh@hotmail.com
10.22036/icr.2021.289167.1108
A dioxomolybdenum(VI) complex was successfully synthesized by the reaction between [MoO<sub>2</sub>(acac)<sub>2</sub>] and a tridentate ligand obtained from the condensation of 4-aminobenzohydrazide and 3-ethoxysalicylaldehyde. The structures of synthesized products were explored through elemental analysis (CHN) and various spectroscopic techniques such as FT-IR, <sup>1</sup>H NMR, and <sup>13</sup>C NMR. Moreover, the complex was utilized in the selective oxidizing of benzylic alcohols to the corresponding aryl aldehydes by the use of urea hydrogen peroxide (UHP) in acetonitrile under reflux conditions. The present protocol has several advantages, including short reaction times, high product yields, and simplicity in operation.
Dioxomolybdenum(VI) complex,tridentate Schiff base,Selective oxidation,benzylic alcohols,Homogeneous catalyst
https://www.inorgchemres.org/article_135081.html
https://www.inorgchemres.org/article_135081_51a496114830dff6fbceffed344ababc.pdf
Iranian Chemical Society
Inorganic Chemistry Research
2538-1865
5
2
2021
12
01
Comparative study on the effect of transition metal (Zn2+) and alkaline earth metal (Mg2+) ions on adsorption-release of diclofenac and ibuprofen on nano M-Al-LDH as drug carriers
207
214
EN
Hamid
Reza
Mardani
0000-0001-6508-1989
Department of Chemistry, Payame Noor University (PNU), P.O. Box: 19395-3697, Tehran, Iran
hamidreza.inorg@yahoo.com
Mehdi
Forouzani
Department of Chemistry, Payame Noor University (PNU), P.O. Box: 19395-3697, Tehran, Iran
forouzanimehdi@yahoo.com
Sara
Geraeeli Moradi
Department of Chemistry, Payame Noor University (PNU), P.O. Box: 19395-3697, Tehran, Iran
geraily.moradi@gmail.com
10.22036/icr.2021.282596.1106
In this project, three nanoscale M-Al LDHs, which M is a divalent metal (Mg<sup>2+</sup>, Zn<sup>2+</sup> and/or a mixture of them and LDH = Layered Double Hydroxide) were synthesized by co-precipitation and characterized by general techniques, such as FTIR, XRD, FESEM, and EDS. LDHs have got different physical properties, such as; crystal size, lattice parameters, morphology and drug delivery. These M-Al LDHs were used as drug carriers for diclofenac and ibuprofen, which adsorption and release percentages of drugs by them were studied and compared. The results showed that Al-LDHs including transition metal (Zn<sup>2+</sup>) are suitable for drug delivery purposes. As the mixed divalent (Zn/Mg)-Al LDHs are more efficient drug carriers for both diclofenac and ibuprofen drugs.
nanomaterial,Drug Delivery,Diclofenac,Layered double hydroxides,Transition Metal
https://www.inorgchemres.org/article_135368.html
https://www.inorgchemres.org/article_135368_6c9f3d4e6155052cb8df638bfb515123.pdf
Iranian Chemical Society
Inorganic Chemistry Research
2538-1865
5
2
2021
12
01
Voltammetric and Amperometric Determination of Iodate using Ionic Liquid/Polyoxotungstate/MWCNTs-COOH Organic-Inorganic Nanohybrid Modified Glassy Carbon Electrode
215
223
EN
Somayeh
Dianat
0000-0001-6754-4377
Department of Chemistry, Faculty of Sciences, University of Hormozgan, Bandar Abbas 79161-93145, Iran
s.dianat@hormozgan.ac.ir
Atefeh
Karimi-Takallo
Department of Chemistry, Faculty of Sciences, University of Hormozgan, Bandar Abbas 79161-93145, Iran
darya_shimi@yahoo.com
10.22036/icr.2021.287225.1103
In this study, a nanohybrid modified glassy carbon electrode (GCE) was successfully fabricated with a tri-component nanocomposite consisting of (1,1'-(1,4-Butanediyl) dipyridinium) ionic liquid (bdpy), PW<sub>11</sub>O<sub>39</sub>Co(H<sub>2</sub>O) (PW<sub>11</sub>Co) polyoxometalate (POM), and carboxyl functionalized multi-walled Carbon Nanotubes (MWCNTs-COOH) by drop-casting, followed by electrodeposition technique. The morphological, electrochemical, and electrocatalytic properties of the (bdpy)PW<sub>11</sub>Co/MWCNTs-COOH/GCE were investigated by field emission scanning electron microscopy (FE-SEM) combined with energy-dispersive X-ray spectroscopy, voltammetry, and amperometry methods. The FE-SEM images well showed immobilization of (bdpy)PW<sub>11</sub>Co/MWCNTs-COOH on GCE through deformation of the mirror surface to the rough surface. The electrochemical test results confirmed that modified electrode has high stability and remarkable electrocatalytic behavior toward the reduction of iodate ion. The proposed sensor displayed two linear ranges of 10.0-200.0, and 200.0-1600.0 µmol L<sup>-1</sup> with LOD of 27.6×10<sup>-2</sup> µmol L<sup>-1</sup> (S/N=3), and sensitivity of 41.0 µA mmol L<sup>-1</sup>, and 20.0 µA mmol L<sup>-1</sup>, respectively, by amperometry method. Moreover, the results of the electrochemical experiments indicated that this sensor has excellent selectivity, good reproducibility, repeatability, and analytical performance in real samples.
Ionic Liquid,Polyoxometalate (POM),electrodeposition method,Electrocatalysis,Iodate determination
https://www.inorgchemres.org/article_136231.html
https://www.inorgchemres.org/article_136231_7b053b17152b4278bb5c075decfbdddb.pdf
Iranian Chemical Society
Inorganic Chemistry Research
2538-1865
5
2
2021
12
01
An advanced graphene quantum dot/NiFe-layered double-hydroxide for water oxidation in a neutral solution
224
229
EN
Leila
Jafari Foruzin
0000-0002-0211-9924
Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, P.O. BOX 53714-161, Tabriz, Iran
l.jafarie@gmail.com
Kamellia
Nejati
Department of Chemistry, Payame Noor University, P.O. BOX 19395-3697, Tehran, Iran
k_nejati@yahoo.com
Zolfaghar
Rezvani
Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, P.O. BOX 53714-161, Tabriz, Iran
z_rezvani@yahoo.com
10.22036/icr.2021.289233.1107
Herein, it is reported that the nanocomposite of graphene quantum dot (GQD) and NiFe-layered double hydroxide (LDH) is a highly active and stable electrocatalyst for water oxidation. The GQD/NiFe-LDH composite was prepared using the hydrothermal method and investigated using X-ray diffraction (XRD) and Scanning electron microscopy (SEM). Based on the XRD and SEM results, the synthesis of GQD/NiFe-LDH was confirmed. Then, the GQD/NiFe-LDH composite was applied as an effective electrocatalyst for water oxidation. The obtained results from linear sweep voltammetry (LSV) curves show that GQD/NiFe-LDH improved water oxidation reaction with the overpotential of 323 mV in neutral media in comparison with pure NiFe-LDH, GQD, and RuO<sub>2</sub>. The improved oxygen generation is due to the association of NiFe-LDH nano-plate with GQD. High activity of GQD/NiFe-LDH can be attributed to excellent electrical conductivity from GQD and high electrochemical activity due to the presence of NiFe-LDH. The stability of the electrocatalyst was investigated by water oxidation for 5.5 h.
Water oxidation,Graphene quantum dot,NiFe-layered double hydroxide,Nanocomposite
https://www.inorgchemres.org/article_136065.html
https://www.inorgchemres.org/article_136065_ee9349e4c47419ac56b2f656ad3ece54.pdf
Iranian Chemical Society
Inorganic Chemistry Research
2538-1865
5
2
2021
12
01
Sonochemical assisted removal and photocatalytic degradation of methylene blue dye by MIL-101(Cr) from aqueous solutions
230
237
EN
Samaneh
Hashemi Ghoochani
Chemistry Department, Payame Noor University, 19395-4697 Tehran, Iran
samaneh_hq@yahoo.com
Abbas
Heshmati
Chemistry Department, Payame Noor University, 19395-4697 Tehran, Iran
heshmati@pnu.ac.ir
Hasan Ali
Hosseini
Chemistry Department, Payame Noor University, 19395-4697 Tehran, Iran
shahosseini57@pnu.ac.ir
Majid
Darroudi
Department of Medical Biotechnology and Nanotechnology, School of Medicine, Mashhad University of Medical Sciences, Mashhad, Iran
majiddarroudi@gmail.com
10.22036/icr.2021.288175.1105
This study provides data on the performed synthesis of Metal-organic framework MIL-101(Cr) nanostructure through the application of a hydrothermal method. The prepared catalysts were characterized by the means of FESEM/ EDAX/PSA, FTIR, UV-Vis, BET, and XRD analyses. As the obtained XRD pattern approved the synthesis of MIL-101(Cr) by displaying diffraction peaks, the FESEM images also demonstrated the octahedral construction of this product. In addition, we evaluated the photocatalytic functionality and adsorption of MIL-101(Cr) for degrading methylene blue (MB) dye under UV light and dark conditions, respectively. According to the results, this product displayed an excellent potential for the removal of organic pollutants from aqueous solutions. However, the best outcomes were attained through the sonication method, since the structure and degradation properties of particles were improved due to the usage of chemical sonic.
Metal-organic framework MIL-101(Cr),Hydrothermal procedure,Photocatalytic activity,Water pollution. Sonication,Adsorption
https://www.inorgchemres.org/article_136891.html
https://www.inorgchemres.org/article_136891_0304496ffc8f23d11fa0affaa8f69da7.pdf
Iranian Chemical Society
Inorganic Chemistry Research
2538-1865
5
2
2021
12
01
Cu2O/AlZn-LDH Preparation on FTO Electrode Substrate for Enhanced Water Oxidation
239
245
EN
Karim
Asadpour‑Zeynali
Department of Analytical Chemistry, Faculty of Chemistry, University of Tabriz, Tabriz, Iran
k.zeynali@gmail.com
Paeisa
Beikzadeh
Department of Analytical Chemistry, Faculty of Chemistry, University of Tabriz, Tabriz, Iran
paribeik13741374@gmail.com
Leila
Jafari Foruzin
0000-0002-0211-9924
Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, P.O. BOX 53714-161, Tabriz, Iran
l.jafarie@gmail.com
Kamellia
Nejati
Department of Chemistry, Payame Noor University, Tabriz center, Iran
nejati_k@yahoo.com
10.22036/icr.2021.294592.1110
The electrochemical activity of the Cu2O/AlZn-LDH, deposited on the FTO electrode, was investigated in NaOH (0.1 M) media. The thin film Cu<sub>2</sub>O/AlZn-LDH was characterized by techniques such as X-ray diffraction (XRD), scanning electron microscopy (SEM), and energy-dispersive X-ray spectroscopy (EDX). Based on the obtained results from XRD, Cu2O/AlZn-LDH was prepared in the nanometer size with good crystalline quality. The SEM images were shown the synthesis of a thin film Cu<sub>2</sub>O/AlZn-LDH nanocomposite on the FTO electrode. The water oxidation results show that Cu<sub>2</sub>O-Zn/Al-LDH modified FTO electrode is an improved electrocatalyst and has high activity at water oxidation in alkaline media with the onset potential about 0.6 V vs. SCE and overpotential of 380 mV at10 mA/cm. The improved water oxidation activity at Cu<sub>2</sub>O/AlZn-LDH can be attributed to the good conductivity of the nanocomposite.
Electrocatalyst,Layered Double Hydroxide (LDH),FTO Electrode,Oxygen evolution reaction (OER)
https://www.inorgchemres.org/article_138517.html
https://www.inorgchemres.org/article_138517_3454ead372312c4d0bf9a3d4688b4cb3.pdf
Iranian Chemical Society
Inorganic Chemistry Research
2538-1865
5
2
2021
12
01
Is the superparamagnetic iron oxide nanoparticle a suitable carrier for the anticancer drug lenalidomide? A quantum chemical approach
246
251
EN
Monir
Teymoori
Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran
teymoori.mr@gmail.com
Ali
Morsali
0000-0002-8569-2442
Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran
almorsali@yahoo.com
Mohammad
Reza
Bozorgmehr
Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran
mr_bozorgmehr@yahoo.com
S. Ali
Beyramabadi
Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran
abeyramabadi@gmail.com
10.22036/icr.2021.304579.1117
The use of superparamagnetic iron oxide nanoparticles (SION) in targeted drug delivery has become widespread because they can be directed at cancerous tissue by applying an external magnetic field. In this work, we used quantum chemical calculations to investigate whether SIONs are suitable for the anticancer drug lenalidomide (LLM). For this purpose, using a suitable model for SION in aqueous solution, seven possible configurations of drug-carrier interaction were considered (SION/LLM1-7). The binding energies of optimized configurations were evaluated at M06-2X/6-31G(d,p). The most stable configurations (SION/LLM6 and SION/LLM7) occur when the drug is parallel to the nanoparticle ring. In these cases, the most and strongest hydrogen bonds are obtained. Large negative values of binding and solvation energies indicate high drug loading and acceptable solubility. Due to the essential role of hydrogen bonds in this drug delivery system, these bonds were studied in detail by quantum theory of atoms in molecules (QTAIM).
superparamagnetic iron oxide nanoparticles,Lenalidomide,DFT,AIM analysis,Drug Delivery
https://www.inorgchemres.org/article_139713.html
https://www.inorgchemres.org/article_139713_282a14b8b1ec1c0c95ffd09e94602494.pdf
Iranian Chemical Society
Inorganic Chemistry Research
2538-1865
5
2
2021
12
01
Effect of Intermediate Metals on the Structural, Electrical and Optical Properties of Fullerene C20
252
256
EN
Elham
Hedayatirad
Chemistry Department, Lorestan University, Khorram Abad
hedayatirad67@gmail.com
Pouran
Pourhakkak
Department of Chemistry, Payame Noor University, P.O. Box 19395-1697, Tehran, Iran
day.system.ir@gmail.com
Hadis
Mohammadpour
Chemistry Department, Lorestan University, Khorram Abad
mohammadpor6@gmail.com
Hamidreza
Shamlouei
Chemistry Department, Lorestan University, Khorram Abad
shamlouei@gmail.com
Zohreh
Khajehali
Chemistry Department, Lorestan University, Khorram Abad
zo_kh@yahoo.com
10.22036/icr.2021.294424.1111
In the present study, the effect of transition elements on structural properties and electronic and linear optical and nonlinear optical (NLO) properties of fullerene C<sub>20</sub> was studied by replacing the transitions elements such as Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn with one of the C<sub>20</sub> carbon atoms at theoretical B3LYP/6-31+G(d) level. Frequency calculations for all optimized structures show no imaginary frequency which is the important evidence for their stability. It was observed as the result of the doping of transition metals the values of E<sub>g</sub> (highest occupied molecular orbital–lowest unoccupied molecular orbital gap) was reduced which shows improving the electrical properties of the C<sub>20 </sub>by doping the transition metal atoms instead of one of the carbon atom. Additionally, transition metal doping in the C<sub>20</sub> nanocluster enhances its dipole moment which the C<sub>19</sub>Sc nanocluster has the highest and the C<sub>19</sub>Cu has the lowest dipole moment. Finally, it has been demonstrated that in the presence of the first raw transition metal of periodic table in C<sub>20</sub>, the values of polarizability and first hyperpolarizability (α and β<sub>0</sub>) increases which the highest values of α and β<sub>0</sub> was obtained <em>via</em> Sc and Mn atoms doping.
Fullerene C20,Nonlinear optical property (NLO),Intermediate metals,Density functional theory (DFT),The first hyperpolarizability (β0)
https://www.inorgchemres.org/article_141993.html
https://www.inorgchemres.org/article_141993_52cd0fd13f8cc0c0e373fbc75c7ea86c.pdf
Iranian Chemical Society
Inorganic Chemistry Research
2538-1865
5
2
2021
12
01
Conductor-like Polarizable Continuum Model (CPCM) solvation analysis in a N-heterocyclic carbene complex of stannocene
257
264
EN
Simin
Samavat
Department of Chemistry, Karaj Branch, Islamic Azad University, Karaj, Iran
samavat201@gmail.com
Reza
Ghiasi
0000-0002-1200-6376
Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran
rezaghiasi1353@yahoo.com
Bita
Mohtat
Department of Chemistry, Karaj Branch, Islamic Azad University, Karaj, Iran
b_mohtat@yahoo.com
10.22036/icr.2021.304488.1116
We explored solvent effect on the structural, <sup>119</sup>Sn NMR chemical shift and electronic spectrum for a N-heterocyclic carbene complex of stannocene, Cp<sub>2</sub>SnNHC, using MPW1PW91 method. The self-consistent reaction field theory (SCRF) based on conductor-like polarizable continuum model (PCM) was used to illustrate the solvent effects. The correlations between the computed parameters and solvent polarity functions (dielectric constant (e) and refractive index (n<sub>D</sub>)) were provided. Correlations of the calculated spectral parameters (d(<sup>119</sup>Sn) and l<sub>max</sub>) with the Kirkwood-Bauer-Magat equation (KBM) and improved form of this equation were provided. Fukui function and dual descriptor were used to reveal the study the favorable site of electrophilic attack.
Carbene complex,Solvent effect,119Sn NMR chemical shifts,Kirkwood-Bauer-Magat equation (KBM),Electronic spectrum
https://www.inorgchemres.org/article_142234.html
https://www.inorgchemres.org/article_142234_543d11ecb71ed9c55cf8a76d02406c36.pdf