Four‐component relativistic calculations of NMR shielding constants of the transition metal complexes. Part 1: Pentaammines of cobalt, rhodium and iridium

2022 ◽  
Author(s):  
Dmitry O. Samultsev ◽  
Valentin A. Semenov ◽  
Leonid B. Krivdin
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Shielding Constants

scholarly journals Relativistic Frozen Density Embedding calculations of solvent effects on the NMR shielding constants of transition metal nuclei.

2021 ◽  
Author(s):  
Malgorzata Olejniczak ◽  
Andrej Antušek ◽  
Michal Jaszunski
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Solvent Effects ◽  
Density Functional ◽  
Functional Theory ◽  
Freeze And Thaw ◽  
Shielding Constants ◽  
Solvent Shifts ◽  
Solvent Molecules

Nuclear Magnetic Resonance (NMR) shielding constants of transition metals in solvated complexes are computed at the relativistic density functional theory (DFT) level. The solvent effects evaluated with subsystem-DFT approaches are compared with the reference solvent shifts predicted from supermolecular calculations. Two subsystem-DFT approaches are analyzed – in the standard frozen density embedding (FDE) scheme the transition metal complexes are embedded in an environment of solvent molecules whose density is kept frozen, in the second approach the densities of the complex and of its environment are relaxed in the “freeze-and-thaw” procedure. The latter approach improves the description of the solvent effects in most cases, nevertheless the FDE deficiencies are rather large in some cases. Keywords — Frozen Density Embedding, NMR shielding constant, solvent shifts, transition-metal complexes

Mechanochemical changes on cyclometalated Ir(iii) acyclic carbene complexes – design and tuning of luminescent mechanochromic transition metal complexes

2020 ◽  
Vol 7 (3) ◽  
pp. 786-794 ◽  
Author(s):  
Jingqi Han ◽  
Kin-Man Tang ◽  
Shun-Cheung Cheng ◽  
Chi-On Ng ◽  
Yuen-Kiu Chun ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Carbene Complexes ◽  
New Class

A new class of luminescent cyclometalated Ir(iii) complexes with readily tunable mechanochromic properties derived from the mechanically induced trans-to-cis isomerization have been developed.

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

2011 ◽  
Vol 2 (2) ◽  
pp. 139-141
Author(s):  
Vinita Prajapati ◽  
◽  
P.L.Verma P.L.Verma ◽  
Dhirendra Prajapati ◽  
B.K.Gupta B.K.Gupta
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional Calculations ◽  
Density Functional

Synthesis, Characterization and in vitro Biological Evaluation of a New Schiff Base Derived from Drug and its Complexes with Transition Metal Ions

2018 ◽  
Vol 69 (7) ◽  
pp. 1678-1681
Author(s):  
Amina Mumtaz ◽  
Tariq Mahmud ◽  
M. R. J. Elsegood ◽  
G. W. Weaver
Keyword(s):  
Schiff Base ◽  
Transition Metal ◽  
Metal Ions ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Free Ligand ◽  
Transition Metal Ions ◽  
Biological Evaluation ◽  
Pyridoxal Hydrochloride

New series of copper (II), cobalt (II), zinc (II), nickel (II), manganese (II), iron (II) complexes of a novel Schiff base were prepared by the condensation of sulphadizine and pyridoxal hydrochloride. The ligand and metal complexes were characterized by utilizing different instrumental procedures like microanalysis, thermogravimetric examination and spectroscopy. The integrated ligand and transition metal complexes were screened against various bacteria and fungus. The studies demonstrated the enhanced activity of metal complexes against reported microbes when compared with free ligand.

DNA Binding Mode of Transition Metal Complexes, A Relationship to Tumor Cell Toxicity

2014 ◽  
Vol 21 (26) ◽  
pp. 3081-3094 ◽  
Author(s):  
M. Ashfaq ◽  
T. Najam ◽  
S.S.A. Shah ◽  
M.M. Ahmad ◽  
S. Shaheen ◽  
...  
Keyword(s):  
Dna Binding ◽  
Transition Metal ◽  
Tumor Cell ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Binding Mode ◽  
Cell Toxicity
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