Multinuclear magnetic resonance studies of five silver(I) trinuclear pyrazolate complexes

被引：6

作者：

Fujisawa, Kiyoshi ^{[1
]}

Okano, Mitsuki ^{[1
]}

Martin-Pastor, Manuel ^{[2
]}

Lopez-Sanchez, Ruben ^{[3
]}

Elguero, Jose ^{[3
]}

Alkorta, Ibon ^{[3
]}

机构：

[1] Ibaraki Univ, Dept Chem, Mito, Ibaraki 3108512, Japan

[2] Univ Santiago de Compostela, Unidad Resonancia Magnet Nucl, RIAIDT, CACTUS, Santiago De Compostela, Spain

[3] CSIC, Inst Quim Med, Juan Cierva 3, E-28006 Madrid, Spain

来源：

STRUCTURAL CHEMISTRY | 2021年 / 32卷 / 01期

关键词：

Silver(I); Pyrazolate; Ag-109; NMR; Coupling constants; BASIS-SETS; CHEMICAL-SHIFTS; DENSITY; PHOTOLUMINESCENCE; APPROXIMATION; AROMATICITY; ENERGY;

D O I：

10.1007/s11224-020-01661-2

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Experimental multinuclear determination of the chemical shifts, especially N-15 and Ag-109, of five silver(I) trinuclear pyrazolate complexes, (PzAg)(3), coupled with ZORA (zeroth-order regular approximation) and GIAO (gauge-independent atomic orbital) calculations, has shed new light on these compounds. An almost complete collection of spin-spin coupling constants has been measured for the first time for several of these compounds. The aromaticity of (PzAg)(3) was examined using NICS (nucleus-independent chemical shift) and ACID (anisotropy of the induced current density) approaches reaching the conclusion of its absence.

引用

页码：215 / 224

页数：10

共 41 条

[1] GIAO calculations of chemical shifts in heterocyclic compounds [J].

Alkorta, I ;

Elguero, J .

STRUCTURAL CHEMISTRY, 2003, 14 (04) :377-389

[2] Regium Bonds between Silver(I) Pyrazolates Dinuclear Complexes and Lewis Bases (N2, OH2, NCH, SH2, NH3, PH3, CO and CNH) [J].

Alkorta, Ibon ;

Trujillo, Cristina ;

Sanchez-Sanz, Goar ;

Elguero, Jose .

CRYSTALS, 2020, 10 (02)

[3] An experimental and computational NMR study of organometallic nine-membered rings: Trinuclear silver(I) complexes of pyrazolate ligands [J].

Alkorta, Ibon ;

Elguero, Jose ;

Dias, H. V. Rasika ;

Parasar, Devaborniny ;

Martin-Pastor, Manuel .

MAGNETIC RESONANCE IN CHEMISTRY, 2020, 58 (04) :319-328

[4] Theoretical studies of perimidine and its derivatives: structures, energies, and spectra [J].

Alkorta, Ibon ;

Elguero, Jose .

STRUCTURAL CHEMISTRY, 2020, 31 (01) :25-35

[5] Theoretical calculations of the chemical shifts of cyclo[n]phosphazenes for n=2, 3, 4 and 5 (X2PN)n with X = CH3, F, Cl and Br: the effect of relativistic corrections [J].

Alkorta, Ibon ;

Elguero, Jose .

PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 2020, 195 (04) :307-313

[6] The interplay of hydrogen bonds and halogen bonds in the structure of NH-pyrazoles bearing C-aryl and C-halogen substituents [J].

Angeles Garcia, M. ;

Cabildo, Pilar ;

Claramunt, Rosa M. ;

Pinilla, Elena ;

Rosario Torres, M. ;

Alkorta, Ibon ;

Elguero, Jose .

INORGANICA CHIMICA ACTA, 2010, 363 (07) :1332-1342

[7] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[8] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[9] Cyclic trinuclear copper(I), silver(I), and gold(I) complexes: a theoretical insight [J].

Caramori, Giovanni F. ;

Piccoli, Rafael M. ;

Segala, Maximiliano ;

Munoz-Castro, Alvaro ;

Guajardo-Maturana, Raul ;

Andrada, Diego M. ;

Frenking, Gernot .

DALTON TRANSACTIONS, 2015, 44 (01) :377-385

[10]

Dias HVR, 2000, J FLUORINE CHEM, V103, P163

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