Sabyasachi Roy Chowdhury
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View article: Computational Investigation of the Chemical Bond between An(III) Ions and Soft-Donor Ligands
Computational Investigation of the Chemical Bond between An(III) Ions and Soft-Donor Ligands Open
The chemical bonding of actinide ions with arene and borohydride ligands is explored via quantum chemical methods to understand how the transuranium elements interact with soft-donor ligands. Specifically, the complexes (An = U, Np, and P…
View article: A Four‐Coordinate Pr<sup>4+</sup> Imidophosphorane Complex
A Four‐Coordinate Pr<sup>4+</sup> Imidophosphorane Complex Open
The imidophosphorane ligand, [NP t Bu 3 ] − ( t Bu= tert ‐butyl), enables isolation of a pseudo‐tetrahedral, tetravalent praseodymium complex, [Pr 4+ (NP t Bu 3 ) 4 ] ( 1‐Pr ), which is characterized by a suite of physical characterization…
View article: A Four‐Coordinate Pr<sup>4+</sup> Imidophosphorane Complex
A Four‐Coordinate Pr<sup>4+</sup> Imidophosphorane Complex Open
The imidophosphorane ligand, [NP t Bu 3 ] − ( t Bu= tert ‐butyl), enables isolation of a pseudo‐tetrahedral, tetravalent praseodymium complex, [Pr 4+ (NP t Bu 3 ) 4 ] ( 1‐Pr ), which is characterized by a suite of physical characterization…
View article: Supporting Data: What is the nature of the uranium(III)-arene bond?
Supporting Data: What is the nature of the uranium(III)-arene bond? Open
Supporting computational data for the publication titled:S. Roy Chowdhury, C. A. P. Goodwin, and B. Vlaisavljevich “Molecular Geometry and Electronic Structure of Copper Corroles" Chem. Sci. 2023, DOI: 10.1039/d3sc04715f
View article: Modulation of Fe–Fe distance and spin in diiron complexes using tetradentate ligands with different flanking donors
Modulation of Fe–Fe distance and spin in diiron complexes using tetradentate ligands with different flanking donors Open
Here we report the synthesis and characterization of diiron complexes containing triaryl N 4 and N 2 S 2 ligands derived from o -phenylenediamine.
View article: What is the nature of the uranium( <scp>iii</scp> )–arene bond?
What is the nature of the uranium( <span>iii</span> )–arene bond? Open
Complexes of the form [U(η 6 -arene)(BH 4 ) 3 ] where arene = C 6 H 6 ; C 6 H 5 Me; C 6 H 3 -1,3,5-R 3 (R = Et, i Pr, t Bu, Ph); C 6 Me 6 ; and triphenylene (C 6 H 4 ) 3 were investigated towards an understanding of the nature of the urani…
View article: A Tetrahedral Neptunium(V) Complex
A Tetrahedral Neptunium(V) Complex Open
Neptunium is an actinide element sourced from anthropogenic production, and unlike naturally abundant uranium, its coordination chemistry is not well-developed in all accessible oxidation states. High-valent neptunium generally requires st…
View article: What is the nature of the uranium(III)-arene bond?
What is the nature of the uranium(III)-arene bond? Open
Complexes of the form [U(η 6 − arene)(BH 4 ) 3 ] where arene = C 6 H 6 ; C 6 H 5 Me; C 6 H 3 -1,3,5-R 3 (R = Et, iPr, tBu, Ph); C 6 Me 6 ; and triphenylene (C 6 H 4 ) 3 were investigated towards an understanding of the nature of the uraniu…
View article: Molecular Geometry and Electronic Structure of Copper Corroles
Molecular Geometry and Electronic Structure of Copper Corroles Open
Copper corroles are known for their unique multiconfigurational electronic structures in the ground state, which arise from the transfer of electrons from the π orbitals of the corrole to the d-orbital of copper. While density functional t…
View article: Molecular Geometry and Electronic Structure of Copper Corroles
Molecular Geometry and Electronic Structure of Copper Corroles Open
Copper corroles are known for their unique multiconfigurational electronic structures in the ground state, which arise from the transfer of electrons from the π orbitals of the corrole to the d orbital of copper. While density functional t…
View article: Importance of Dispersion in the Molecular Geometries of Mn(III) Spin-Crossover Complexes
Importance of Dispersion in the Molecular Geometries of Mn(III) Spin-Crossover Complexes Open
The computational investigation of the molecular geometries of a pair of manganese(III) spin-crossover complexes is reported. For the geometry of the quintet high-spin state, density functionals significantly overestimate Mn-Namine bond di…
View article: Supporting Data: Molecular Geometry and Electronic Structure of Copper Corroles
Supporting Data: Molecular Geometry and Electronic Structure of Copper Corroles Open
Supporting computational data for the following publication:R. Bhowmick, S. Roy Chowdhury, and B. Vlaisavljevich “Molecular Geometry and Electronic Structure of Copper Corroles" Inorg. Chem. Chem. Phys. 2023. DOI: 10.1021/acs.inorgchem.3c0…
View article: Supporting Data: CASPT2 molecular geometries of Fe(II) spin-crossover complexes
Supporting Data: CASPT2 molecular geometries of Fe(II) spin-crossover complexes Open
Supporting computational data for the following publication: B. A. Finney, S. Roy Chowdhury, C. Kirkvold, and B. Vlaisavljevich “CASPT2 Geometry Optimizations of Fe(II) Spin-Crossover Complexes” Phys. Chem. Chem. Phys. 2022, 24, 1390-1398.
View article: Importance of Dispersion in the Molecular Geometries of Mn(III) Spin Crossover Complexes
Importance of Dispersion in the Molecular Geometries of Mn(III) Spin Crossover Complexes Open
We report the computational investigation of the molecular geometries of a pair of manganese(III) spin crossover complexes. For the high-spin geometry, the density functionals significantly overestimate the Mn−Namine bond distances, althou…
View article: CASPT2 molecular geometries of Fe( <scp>ii</scp> ) spin-crossover complexes
CASPT2 molecular geometries of Fe( <span>ii</span> ) spin-crossover complexes Open
Using fully internally contracted (FIC)-CASPT2 analytical gradients, geometry optimizations of spin-crossover complexes are reported.
View article: CASPT2 molecular geometries of Fe(II) spin-crossover complexes
CASPT2 molecular geometries of Fe(II) spin-crossover complexes Open
Using fully internally contracted (FIC)-CASPT2 analytical gradients, geometry optimizations of spin-crossover complexes are reported. This approach is tested on a series of Fe(II) complexes with different sizes, ranging from 13 to 61 atoms…
View article: CASPT2 molecular geometries of Fe(II) spin-crossover complexes
CASPT2 molecular geometries of Fe(II) spin-crossover complexes Open
Using fully internally contracted (FIC)-CASPT2 analytical gradients, geometry optimizations of spin-crossover complexes are reported. This approach is tested on a series of Fe(II) complexes with different sizes, ranging from 13 to 61 atoms…
View article: CCDC 1871161: Experimental Crystal Structure Determination
CCDC 1871161: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1871179: Experimental Crystal Structure Determination
CCDC 1871179: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1871169: Experimental Crystal Structure Determination
CCDC 1871169: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1871167: Experimental Crystal Structure Determination
CCDC 1871167: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1871178: Experimental Crystal Structure Determination
CCDC 1871178: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1871168: Experimental Crystal Structure Determination
CCDC 1871168: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1828214: Experimental Crystal Structure Determination
CCDC 1828214: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1828213: Experimental Crystal Structure Determination
CCDC 1828213: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1828216: Experimental Crystal Structure Determination
CCDC 1828216: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1828215: Experimental Crystal Structure Determination
CCDC 1828215: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1828217: Experimental Crystal Structure Determination
CCDC 1828217: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …