scholarly journals Relativistic DFT and experimental studies of mono- and bis-actinyl complexes of an expanded Schiff-base polypyrrole macrocycle

2016 ◽  
Vol 45 (40) ◽  
pp. 15910-15921 ◽  
Author(s):  
Xiu-Jun Zheng ◽  
Nicola L. Bell ◽  
Charlotte J. Stevens ◽  
Yu-Xi Zhong ◽  
Georg Schreckenbach ◽  
...  
Keyword(s):  
Schiff Base ◽  
Dft Calculations ◽  
Experimental Studies ◽  
Redox Properties ◽  
Relativistic Dft

Relativistic DFT calculations present accurate geometries of complexes and redox properties, confirmed by the newly-developed experimental syntheses.

Accurate prediction of 195Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol

2014 ◽  
Vol 43 (14) ◽  
pp. 5409-5426 ◽  
Author(s):  
Athanassios C. Tsipis ◽  
Ioannis N. Karapetsas
Keyword(s):  
Dft Calculations ◽  
Anticancer Agents ◽  
Antitumor Agents ◽  
Chemical Shifts ◽  
Accurate Prediction ◽  
Nmr Chemical Shifts ◽  
Relativistic Dft ◽  
Square Planar ◽  
Wide Range ◽  
Computational Protocol

Exhaustive benchmark DFT calculations reveal that the non-relativistic GIAO-PBE0/SARC-ZORA(Pt)∪6-31+G(d)(E) computational protocol predicts accurate 195Pt NMR chemical shifts for a wide range of square planar Pt(ii) and octahedral Pt(iv) anticancer agents.

Insight into the formation of H-bonds propagating the monomeric zinc complexes of a tridentate reduced Schiff base to form an infinite chain

CrystEngComm ◽  
2021 ◽  
Author(s):  
Mainak Karmakar ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Schiff Base ◽  
Solid State ◽  
Dft Calculations ◽  
Zinc Complexes ◽  
Infinite Chain ◽  
State Structure ◽  
Computational Tools ◽  
Solid State Structure ◽  
Reduced Schiff Base ◽  
Insight Into

The formation of an infinite 1D assembly is governed by the H-bonding interactions in the solid state structure of the two zinc complexes. It has been analyzed energetically using DFT calculations and several computational tools.

Formation of a water-mediated assembly of two neutral copper(ii) Schiff base fragments with a Cu2(NCS)4moiety: exploration of non-covalent C–H⋯π(bimetallo ring) interactions

CrystEngComm ◽  
2018 ◽  
Vol 20 (12) ◽  
pp. 1679-1689 ◽  
Author(s):  
Sourav Roy ◽  
Michael G. B. Drew ◽  
Antonio Bauzá ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Schiff Base ◽  
Dft Calculations ◽  
Schiff Base Complex ◽  
Dimer Formation ◽  
Base Complex

The energetic features of dimer formation and water encapsulation in an interesting copper(ii) Schiff base complex, [(CuL)2⊂(H2O)][Cu2(μ1,3-NCS)2(NCS)2], have been studied using DFT calculations.

31P and 195Pt solid-state NMR and DFT studies on platinum(i) and platinum(ii) complexes

2018 ◽  
Vol 47 (27) ◽  
pp. 8884-8891 ◽  
Author(s):  
Stefano Todisco ◽  
Giacomo Saielli ◽  
Vito Gallo ◽  
Mario Latronico ◽  
Antonino Rizzuti ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
Pulse Sequence ◽  
Spin Orbit ◽  
Dft Studies ◽  
Relativistic Dft

31P and 195Pt solid state NMR spectra on anti-[(PHCy)ClPt(μ-PCy2)2Pt(PHCy)Cl] (3) and [(PHCy2)Pt(μ-PCy2)(κ2P,O-μ-POCy2)Pt(PHCy2)] (Pt–Pt) (4) were recorded under CP/MAS conditions (31P) or with the CP/CPMG pulse sequence (195Pt) and compared to data obtained by relativistic DFT calculations of 31P and 195Pt CS tensors and isotropic shielding at the ZORA Spin Orbit level.

Tropylium Salt Promoted Hydroboration Reactions: Mechanistic Insights via Experimental and Computational Studies

2021 ◽  
Author(s):  
Nhan Nu Hong Ton ◽  
Binh Khanh Mai ◽  
Thanh Vinh Nguyen
Keyword(s):  
Dft Calculations ◽  
Lewis Acids ◽  
Experimental Studies ◽  
Cross Coupling ◽  
Computational Studies ◽  
Metal Free ◽  
Hydride Abstraction ◽  
Novel Method ◽  
Tropylium Salts

Abstract: Hydroboration reaction of alkynes is one of the most synthetically powerful tools to access organoboron compounds, versatile precursors for cross coupling chemistry. This type of reaction has traditionally been mediated by transition metal or main group catalysts. Herein, we report a novel method using tropylium salts, typically known as organic oxidants and Lewis acids, to efficiently promote the hydroboration reaction of alkynes. A broad range of vinylboranes can be easily accessed via this metal-free protocol. Similar hydroboration reactions of alkenes and epoxides can also be efficiently catalyzed by the same tropylium catalysts. Experimental studies and DFT calculations suggested that the reaction follows an uncommon mechanistic paradigm, which is triggered by a hydride abstraction of pinacolborane with tropylium ion. This is followed by a series of <i>in situ</i> counterion-activated substituent exchanges to generate boron intermediates that promote the hydroboration reaction.

Co-existence of ferro- and antiferromagnetic interactions in a hexanuclear mixed-valence CoIII2MnII2MnIV2 cluster sustained by a multidentate Schiff base ligand

2019 ◽  
Vol 48 (31) ◽  
pp. 11862-11871 ◽  
Author(s):  
Oleh Stetsiuk ◽  
Valentyn Synytsia ◽  
Svitlana R. Petrusenko ◽  
Vladimir N. Kokozay ◽  
Abdelkrim El-Ghayoury ◽  
...  
Keyword(s):  
Schiff Base ◽  
Dft Calculations ◽  
Schiff Base Ligand ◽  
Mixed Valence ◽  
Ferromagnetic Interactions

An unprecedented mixed-valence CoIII2MnII2MnIV2 cluster has been synthesized. Magnetochemical investigations combined with DFT calculations demonstrate the co-existence of antiferro- and ferromagnetic interactions within the MnIV2MnII2 core.

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