Scrutinizing the substituent effect on Mo-based electrocatalysts for molecular hydrogen release through axial–equatorial decomposition: a DFT study

Diana Yepes; Pablo Jaque; Jorge I. Martínez-Araya

doi:10.1039/c9cp00670b

Scrutinizing the substituent effect on Mo-based electrocatalysts for molecular hydrogen release through axial–equatorial decomposition: a DFT study

Physical Chemistry Chemical Physics ◽

10.1039/c9cp00670b ◽

2019 ◽

Vol 21 (30) ◽

pp. 16601-16614 ◽

Cited By ~ 3

Author(s):

Diana Yepes ◽

Pablo Jaque ◽

Jorge I. Martínez-Araya

Keyword(s):

Substituent Effect ◽

Molecular Hydrogen ◽

Aqueous Media ◽

Hydrogen Release ◽

Dft Study ◽

Kinetics And Thermodynamics

The effect of electron-donating and -withdrawing groups is studied in terms of axial and equatorial locations at the p-pyridine rings in the [(PY5Me2)MoO]2+ for the H2 release in aqueous media. It opens a way to modify its kinetics and thermodynamics.

The N-atom in [N(PR3)2]+ cations (R = Ph, Me) can act as electron donor for (pseudo) anti-electrostatic interactions

CrystEngComm ◽

10.1039/c5ce00352k ◽

2015 ◽

Vol 17 (20) ◽

pp. 3768-3771 ◽

Cited By ~ 11

Author(s):

Antonio Bauzá ◽

Antonio Frontera ◽

Tiddo J. Mooibroek ◽

Jan Reedijk

Keyword(s):

Hydrogen Bonding ◽

Electron Donor ◽

Molecular Hydrogen ◽

Electrostatic Interactions ◽

Lone Pair ◽

Dft Study ◽

Nitrogen Lone Pair

A CSD analysis and DFT study reveal that the nitrogen lone-pair in [N(PPh3)2]+ is partially intact and involved in intramolecular hydrogen bonding.

Designing of DAD Type Small Semiconductor Molecules andInvestigation of Substituent Effect on Their Molecular, Electronic and Optical Properties: A DFT Study**

ChemistrySelect ◽

10.1002/slct.202103353 ◽

2021 ◽

Vol 6 (40) ◽

pp. 10793-10801

Author(s):

Pinar Seyitdanlioglu Sirin ◽

Naime Didem Kahya ◽

Canan Unaleroglu

Keyword(s):

Optical Properties ◽

Substituent Effect ◽

Dft Study ◽

Molecular Electronic ◽

Electronic And Optical Properties

A screening DFT study of the para-substituent effect on local hyper-softness in bis(phenoxy-imine) titanium complexes to get insights about their catalytic activity in ethylene polymerization

Molecular Catalysis ◽

10.1016/j.mcat.2019.02.024 ◽

2019 ◽

Vol 469 ◽

pp. 57-67

Author(s):

Sergey V. Nikitin ◽

Jesús Sánchez-Márquez ◽

Ivan I. Oleynik ◽

Irina Oleynik ◽

Elena G. Bagryanskaya

Keyword(s):

Catalytic Activity ◽

Substituent Effect ◽

Ethylene Polymerization ◽

Dft Study ◽

Titanium Complexes

Surface Morphology and Sulfur Reduction Pathways of MoS2 Mo Edges of the Monolayer and (100) and (103) Surfaces by Molecular Hydrogen: A DFT Study

ACS Omega ◽

10.1021/acsomega.8b02990 ◽

2019 ◽

Vol 4 (2) ◽

pp. 4023-4028

Author(s):

Sergei Posysaev ◽

Matti Alatalo

Keyword(s):

Surface Morphology ◽

Molecular Hydrogen ◽

Dft Study ◽

Sulfur Reduction

Biomimetic heterobimetallic architecture of Ni(ii) and Fe(ii) for CO2 hydrogenation in aqueous media. A DFT study

RSC Advances ◽

10.1039/c9ra07139c ◽

2019 ◽

Vol 9 (57) ◽

pp. 33107-33116

Author(s):

Bilal Ahmad Shiekh

Keyword(s):

Active Site ◽

Aqueous Media ◽

Co2 Hydrogenation ◽

Dft Study ◽

Hydrogenation Of Co

The hydrogenation of CO2 by our newly designed [NiFe] heterobimetallic catalyst inspired by the active site of [NiFe] hydrogenase.

Distal Two-Bond versus Three-Bond Electronegative Oxo-Substituent Effect Controls the Kinetics and Thermodynamics of the Conversion of a C-Nitroso Function to the Corresponding Oxime in the Conformationally Locked Pentofuranose (Bicyclo[2.2.1]heptane) System

The Journal of Organic Chemistry ◽

10.1021/jo500266k ◽

2014 ◽

Vol 79 (16) ◽

pp. 7266-7276 ◽

Cited By ~ 3

Author(s):

Mansoureh Karimiahmadabadi ◽

Sayeh Erfan ◽

Andras Földesi ◽

Jyoti Chattopadhyaya

Keyword(s):

Substituent Effect ◽

Kinetics And Thermodynamics ◽

Conformationally Locked

Kinetics and thermodynamics of the structural transformations of thiamine in basic aqueous media. Part 3. Interpretation of the lability of the 2-proton via an intramolecular σ-adduct

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29890000025 ◽

1989 ◽

pp. 25-32 ◽

Cited By ~ 6

Author(s):

Jean Michel El Hage Chahine ◽

Jacques Emile Dubois

Keyword(s):

Aqueous Media ◽

Structural Transformations ◽

Kinetics And Thermodynamics

ChemInform Abstract: Kinetics and Thermodynamics of the Structural Transformation of Thiamine and Its Analogues in Aqueous Media. Part 4. The Case of Sulfamoylthiamine.

ChemInform ◽

10.1002/chin.199027341 ◽

1990 ◽

Vol 21 (27) ◽

Author(s):

J.-M. EL HAGE CHAHINE

Keyword(s):

Structural Transformation ◽

Aqueous Media ◽

Kinetics And Thermodynamics

Molecular hydrogen complexes of the transition metals. 7. Kinetics and thermodynamics of the interconversion between dihydride and dihydrogen forms of W(CO)3(PR3)2H2 where R = isopropyl and cyclopentyl

Journal of the American Chemical Society ◽

10.1021/ja00166a020 ◽

1990 ◽

Vol 112 (10) ◽

pp. 3855-3860 ◽

Cited By ~ 27

Author(s):

G. Rattan K. Khalsa ◽

Gregory J. Kubas ◽

Clifford J. Unkefer ◽

Lori Stepan Van der Sluys ◽

Kimberly A. Kubat-Martin

Keyword(s):

Transition Metals ◽

Molecular Hydrogen ◽

Kinetics And Thermodynamics

Substituent effect on the cell voltage of nanographene based Li-ion batteries: A DFT study

Solid State Communications ◽

10.1016/j.ssc.2019.113770 ◽

2020 ◽

Vol 306 ◽

pp. 113770 ◽

Cited By ~ 1

Author(s):

Xiaomao Wu ◽

Zhenxing Zhang ◽

Hamed Soleymanabadi

Keyword(s):

Substituent Effect ◽

Cell Voltage ◽

Dft Study ◽

Li Ion Batteries ◽

Li Ion