scholarly journals Viability of half-sandwich complex of heavier group-14 elements (Si-Pb) with neutral Be3 ring and its potential application as H2 storage material

2021 ◽  
Author(s):  
Amlan Kalita ◽  
Priyanka Dutta ◽  
Farnaz Yashmin ◽  
Ritam Borah ◽  
Rinu Deka ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Energy Surface ◽  
Chemical Properties ◽  
Storage Material ◽  
Structural Behaviour ◽  
Group 14 ◽  
Sandwich Complex ◽  
Group 14 Elements ◽  
High Bond ◽  
Half Sandwich

Quantum chemical calculations were carried out to establish the half-sandwich structural behaviour between heavier group-14 elements (Si-Pb) and neutral Be3 ring. The proposed complexes are found to be global minima on the potential energy surface. Quantum chemical investigation revealed that the complexes found possess high bond dissociation energy and also favorable thermodynamics of their formation. The complexes were also found to possess significant aromatic behaviour. In addition, the half-sandwich complexes were found to possess promising chemical properties to be useful for potential H2 storage material under reversible conditions.

Quantum chemical study of group 14 elements pentacoordinated derivatives—metallatranes

2005 ◽  
Vol 724 (1-3) ◽  
pp. 31-37 ◽  
Author(s):  
Sergey S. Karlov ◽  
Daniil A. Tyurin ◽  
Maxim V. Zabalov ◽  
Andrei V. Churakov ◽  
Galina S. Zaitseva
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Group 14 ◽  
Group 14 Elements

Borole-based half-sandwich complexes of germanium and tin

2022 ◽  
Author(s):  
Julijan Sarcevic ◽  
Tobias Heitkemper ◽  
Christian P. Sindlinger
Keyword(s):  
Group 14 ◽  
Sandwich Complexes ◽  
Group 14 Elements ◽  
Half Sandwich

The synthesis and initial observations regarding the reactivity of borole-based half-sandwich complexes with apical divalent group 14 elements germanium and tin are described.

scholarly journals Neutral All Metal Aromatic Half-Sandwich Complexes Between Alkaline Earth and Transition Metals: An Ab-initio Exploration

2021 ◽  
Author(s):  
Amlan Jyoti Kalita ◽  
Prem Prakash Sahu ◽  
Ritam Raj Borah ◽  
Shahnaz Sultana Rohman ◽  
Chayanika Kashyap ◽  
...  
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Alkaline Earth ◽  
Bond Dissociation Energies ◽  
Topological Feature ◽  
Sandwich Complexes ◽  
Dissociation Energies ◽  
High Bond ◽  
Half Sandwich

Abstract Sandwich complexes find their interests among the chemists after the breakthrough discovery of ferrocene. Since then, a number of sandwich and half sandwich complexes were predicted and synthesized. Herein, we have theoretically proposed a series of half-sandwich complexes involving a neutral Be3 ring and transition metal. Quantum chemical calculations have shown that the proposed complexes are quite stable involving high bond dissociation energies. The thermodynamics of their formation is also favorable. The Be3 ring in all cases posses dual aromaticity which has been ascertained based on magnetic as well as topological feature of electron density.

ChemInform Abstract: Activation of Phosphorus by Group 14 Elements in Low Oxidation States.

ChemInform ◽  
2012 ◽  
Vol 43 (23) ◽  
pp. no-no
Author(s):  
Shabana Khan ◽  
Sakya S. Sen ◽  
Herbert W. Roesky
Keyword(s):  
Oxidation States ◽  
Group 14 ◽  
Group 14 Elements

scholarly journals Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery

Matter ◽  
2021 ◽  
Author(s):  
Andrew S. Rosen ◽  
Shaelyn M. Iyer ◽  
Debmalya Ray ◽  
Zhenpeng Yao ◽  
Alán Aspuru-Guzik ◽  
...  
Keyword(s):  
Machine Learning ◽  
Quantum Chemical ◽  
Metal Organic Frameworks ◽  
Chemical Properties ◽  
Metal Organic

scholarly journals Uranium(iv) cyclobutadienyl sandwich compounds: synthesis, structure and chemical bonding

2020 ◽  
Vol 56 (6) ◽  
pp. 944-947 ◽  
Author(s):  
Nikolaos Tsoureas ◽  
Akseli Mansikkamäki ◽  
Richard A. Layfield
Keyword(s):  
Chemical Bonding ◽  
Molecular Structures ◽  
Sandwich Complexes ◽  
Sandwich Complex ◽  
Sandwich Compounds ◽  
Bonding Properties ◽  
Half Sandwich

The synthesis, molecular structures and bonding properties of two uranium(iv) cyclobutadienyl half-sandwich complexes and a doubly activated cyclobutadienyl sandwich complex are described.

Structural and chemical properties of half-sandwich rhodium complexes supported by the bis(2-pyridyl)methane ligand

2019 ◽  
Vol 48 (33) ◽  
pp. 12396-12406 ◽  
Author(s):  
Davide Lionetti ◽  
Victor W. Day ◽  
James D. Blakemore
Keyword(s):  
Chemical Properties ◽  
Oxidation States ◽  
Rhodium Complexes ◽  
Half Sandwich ◽  
And Chemical Properties

The bis(2-pyridyl)methane ligand can support [Cp*Rh] complexes (Cp* = pentamethylcyclopentadienyl) in the Rh(iii) and Rh(ii) oxidation states. Structural and reactivity studies demonstrate significant differences between these complexes and notable analogues bearing the related dimethylbis(2-pyridyl)methane ligand.

scholarly journals The role of ammonia in sulfuric acid ion induced nucleation

2008 ◽  
Vol 8 (11) ◽  
pp. 2859-2867 ◽  
Author(s):  
I. K. Ortega ◽  
T. Kurtén ◽  
H. Vehkamäki ◽  
M. Kulmala
Keyword(s):  
Sulfuric Acid ◽  
Quantum Chemical ◽  
Local Minimum ◽  
Good Accuracy ◽  
Energy Surface ◽  
Ground Level ◽  
Computational Effort ◽  
Free Energy Surface ◽  
Large Clusters

Abstract. We have developed a new multi-step strategy for quantum chemical calculations on atmospherically relevant cluster structures that makes calculation for large clusters affordable with a good accuracy-to-computational effort ratio. We have applied this strategy to evaluate the relevance of ternary ion induced nucleation; we have also performed calculations for neutral ternary nucleation for comparison. The results for neutral ternary nucleation agree with previous results, and confirm the important role of ammonia in enhancing the growth of sulfuric acid clusters. On the other hand, we have found that ammonia does not enhance the growth of ionic sulfuric acid clusters. The results also confirm that ion-induced nucleation is a barrierless process at high altitudes, but at ground level there exists a barrier due to the presence of a local minimum on the free energy surface.

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