EPR, Resonance Raman, and DFT Calculations on Thiolate- and Imidazole-Bound Iron(III) Porphyrin Complexes: Role of the Axial Ligand in Tuning the Electronic Structure

2012 ◽  
Vol 51 (20) ◽  
pp. 10704-10714 ◽  
Author(s):  
Pradip Kumar Das ◽  
Sudipta Chatterjee ◽  
Subhra Samanta ◽  
Abhishek Dey
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Resonance Raman ◽  
Axial Ligand

Spectroscopic Studies of the Met182Thr Mutant of Nitrite Reductase:  Role of the Axial Ligand in the Geometric and Electronic Structure of Blue and Green Copper Sites

2003 ◽  
Vol 125 (48) ◽  
pp. 14784-14792 ◽  
Author(s):  
Lipika Basumallick ◽  
Robert K. Szilagyi ◽  
Yiwei Zhao ◽  
James P. Shapleigh ◽  
Charles P. Scholes ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Nitrite Reductase ◽  
Spectroscopic Studies ◽  
Axial Ligand ◽  
Copper Sites

Understanding the photophysical properties of chiral dinuclear Re(i) complexes and the role of Re(i) in their complexes

2016 ◽  
Vol 45 (17) ◽  
pp. 7285-7293 ◽  
Author(s):  
Chunyu Liu ◽  
Yanling Si ◽  
Shaoqing Shi ◽  
Guochun Yang ◽  
Xiumei Pan
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Photophysical Properties ◽  
Second Order ◽  
Cd Spectra ◽  
Structure Property ◽  
Nlo Properties ◽  
Structure Property Relationships

We have investigated the electronic structure, UV-Vis/CD spectra and the second-order NLO properties of chiral dinuclear Re(i) complexes and elucidated structure–property relationships with the aid of DFT calculations.

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

DFT calculations of electronic structure evaluation and intermolecular interactions of p53-derived peptides with cytotoxic effect on breast cancer

2021 ◽  
Vol 140 (8) ◽  
Author(s):  
Carolina Barrientos-Salcedo ◽  
Maricarmen Lara-Rodríguez ◽  
Linda Campos-Fernández ◽  
Martha Legorreta-Herrera ◽  
Isabel Soto-Cruz ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Intermolecular Interactions ◽  
Cytotoxic Effect ◽  
Structure Evaluation

scholarly journals Band alignment of monolayer CaP3, CaAs3, BaAs3 and the role of p–d orbital interactions in the formation of conduction band minima

2021 ◽  
Vol 23 (12) ◽  
pp. 7418-7425
Author(s):  
Magdalena Laurien ◽  
Himanshu Saini ◽  
Oleg Rubel
Keyword(s):  
Electronic Structure ◽  
Conduction Band ◽  
Electron Affinity ◽  
Band Alignment ◽  
Orbital Interactions

We calculate the band alignment of the newly predicted phosphorene-like puckered monolayers with G0W0 according to the electron affinity rule and examine trends in the electronic structure. Our results give guidance for heterojunction design.

scholarly journals The Activating Effect of Strong Acid for Pd-Catalyzed Directed C–H Activation by Concerted Metalation-Deprotonation Mechanism

Molecules ◽  
2021 ◽  
Vol 26 (13) ◽  
pp. 4083
Author(s):  
Heming Jiang ◽  
Tian-Yu Sun
Keyword(s):  
Activation Energy ◽  
Dft Calculations ◽  
Energy Barrier ◽  
Computational Study ◽  
Strong Acid ◽  
Activation Energy Barrier ◽  
Pd Catalysts ◽  
Acid Ligand ◽  
Strong Acids

A computational study on the origin of the activating effect for Pd-catalyzed directed C–H activation by the concerted metalation-deprotonation (CMD) mechanism is conducted. DFT calculations indicate that strong acids can make Pd catalysts coordinate with directing groups (DGs) of the substrates more strongly and lower the C–H activation energy barrier. For the CMD mechanism, the electrophilicity of the Pd center and the basicity of the corresponding acid ligand for deprotonating the C–H bond are vital to the overall C–H activation energy barrier. Furthermore, this rule might disclose the role of some additives for C–H activation.

scholarly journals The role of hypervalent iodine(iii) reagents in promoting alkoxylation of unactivated C(sp3)–H bonds catalyzed by palladium(ii) complexes

2021 ◽  
Author(s):  
Payam Abdolalian ◽  
Samaneh K. Tizhoush ◽  
Kaveh Farshadfar ◽  
Alireza Ariafard
Keyword(s):  
Dft Calculations ◽  
Oxidative Addition ◽  
Hypervalent Iodine

This work uses DFT calculations to explore Pd(ii)-catalysed iodine(iii)-mediated alkoxylation of unactivated C(sp3)–H bonds and reveals how important the isomerization is in triggering the oxidative addition of ArIX2 to Pd(ii).

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