Recent progress on the design, characterization, and application of superalkalis

WM Sun, D Wu - Chemistry–A European Journal, 2019 - Wiley Online Library
Superalkalis are clusters or molecules featuring lower ionization energies (IEs) than that of
cesium atoms, and thus exhibit excellent reducing properties. Such special species have …

Adsorptive removal of toxic malachite green from its aqueous solution by Bambusa vulgaris leaves and its acid-treated form: DFT, MPR and GA modeling

K Ghosh, N Bar, G Roymahapatra, AB Biswas… - Journal of Molecular …, 2022 - Elsevier
In the current investigation, bamboo leaves (BL), H 2 SO 4 treated bamboo leaves (SBL),
and H 3 PO 4 treated bamboo leaves (PBL) were utilized as biosorbents for the elimination …

Computational study on docking of laccase and cyanide-bridged Ag-Cu complex for designing the improved biofuel cell cathode

G Roymahapatra, S Pradhan, S Sato… - ES Energy & …, 2023 - espublisher.com
The extrinsic catalytic properties of the laccase enzyme enable it to oxidize a wide range of
metallic compounds, making it an essential enzyme for producing biofuel. We have …

Understanding the bonding and aromaticity of [Au 3 {C 4 H 4 (X) 4 E} 3]−(X= CF 3, CN, BO; E= Si, Ge): trinuclear gold superhalogens

S Das, S Sinha, G Roymahapatra, M Orozco-Ic… - New Journal of …, 2024 - pubs.rsc.org
Carbene and its analogous silylene and germylene ligated trinuclear gold complexes are
well established due to their cationic stability, but the anionic stability of such complexes is …

H2 storage capacity of Li-doped five member aromatic heterocyclic superalkali complexes; an in silico study

MK Dash, S Sinha, HS Das, GC De, S Giri… - Sustainable Energy …, 2022 - Elsevier
Hydrogen adsorption characteristics of different Li dopped aromatic five-membered
heterocyclic (Ar) systems; have been studied [Ar= Imidazole, Pyrazole, Oxazole, Isoxazole …

Superalkali ligands as a building block for aromatic trinuclear Cu (I)–NHC complexes

R Parida, S Das, LJ Karas, I Judy, C Wu… - Inorganic Chemistry …, 2019 - pubs.rsc.org
Imidazole and benz-imidazole based different NHC ligands have been designed to
synthesize a Cu (I)@ NHC complex. Calculated vertical electron affinity suggests that all the …

Advances for Triangular and Sandwich-Shaped All-Metal Aromatics

M Wang, Y Wang - Molecules, 2024 - mdpi.com
Much experimental work has been contributed to all-metal σ, π and δ-aromaticity among
transition metals, semimetallics and other metals in the past two decades. Before our …

2, 2'-Bipyridyl Chelated Ru (II)-Annulated NHC Complex of 1-Methyl-2-Pyridin-2-Yl-2H-Imidazo [1, 5-a] Pyridin-4-Ylidene: Synthesis, Structure, Optical Properties, and …

BK Rana, J Dinda, PK Mahapatra, D Chopra… - Engineered …, 2022 - espublisher.com
This article depicts the synthesis of Ru (II)-NHC complex,[Ru (bpy)(NHC)(CH3CN) 2][PF6] 2
(2);[NHC= 1-methyl-2-(pyridyl) imidazo [1, 5-a] pyridine-2-yiledene] via Ag (I)-carbene trans …

On the possibility of using the jellium model as a guide to design bimetallic superalkali cations

WM Sun, XL Zhang, KY Pan, JH Chen… - … A European Journal, 2019 - Wiley Online Library
The potential application of the jellium model as guidance in the rational design of bimetallic
superalkali cations is examined under gradient‐corrected density functional theory for the …

Record low ionization potentials of alkali metal complexes with crown ethers and cryptands

NV Tkachenko, ZM Sun, AI Boldyrev - ChemPhysChem, 2019 - Wiley Online Library
Electronic properties of series of alkali metals complexes with crown ethers and cryptands
were studied via DFT hybrid functionals. For [M ([2.2. 2] crypt)](M= Li, Na, K) extremely low …