Investigating the structure, bonding, and energy decomposition analysis of group 10 transition metal carbonyls with substituted terminal germanium chalcogenides [M(CO)3GeX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te) complexes: insight from first-principles calculations

Priyadharsan, R. Rameshbabu; Timothy, Rawlings A.; Thomas, Jisha Mary; Jeyakumar, Thayalaraj Christopher; Rajaram, Rajendran; Louis, Hitler

doi:10.1007/s00894-023-05745-8

Cited by 8 publications

(1 citation statement)

References 27 publications

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“…Geometric optimization gives an insight to get stable geometric structures to be used in assessing the bond lengths between two rings. [31] To ensure the stability and sensitivity of the studied surfaces optimizations have been carried out before and after interactions. It is very important to calculate the adsorption energy as observed owing to interaction between the molecule and each of the surfaces.…”

Section: Geometry Optimizationmentioning

confidence: 99%

Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

Timothy,

Okon,

Gber

et al. 2023

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This work focuses on comparative investigation of three different doped surfaces on a nano‐cage C59As, C59Ga and C59Ge to understand their sensitivity and ability to adsorbed uric acid (UA). This is done using the density functional theory (DFT) computation, employing ωB97XD/def2SVP level of theory. After interaction of the surfaces with UA, FMO results reveal that UA@C59As is more reactive with Eg=5.1911 eV and UA@C59Ga is more stable with Eg=5.3304 eV, while UA@C59Ge is relatively reactive and relatively stable with Eg=5.2145 eV. Geometric optimization analysis reveals that UA@C59Ge shows the best interaction with the least adsorption distance (1.9437 Å) and UA@C59Ga shows a relatively good interaction with adsorption distance (1.9674 Å) while UA@C59As reveal the poorest interaction with adsorption distance of (3.6370 Å). The calculated thermodynamic parameters deduced that UA@C59Ga is more stable compared to UA@C59As and UA@C59Ge complexes, due to the fact that the calculated values of ℇ°+ℇZPE, ℇ°+Gcorr, ℇ°+Hcorr and ℇ°+Etot are less negative in compound UA@C59Ga. Negative Eads values of UA@C59As (−0.5968 eV), UA@C59Ga (−1.8798 eV) and UA@C59Ge (−1.1656 eV) were observed from adsorption studies and its sensor mechanism implying an enhanced chemical adsorption was manifested and this indicates the presence of a covalent interaction. Similarly, the result of interaction energy (Eint) reveal UA@C59Ge to have an Eint of 22.3978 eV greater than UA@C59Ga (21.5832 eV) and far greater than UA@C59As (2.4593 eV) there by confirming UA@C59Ga and UA@C59Ge to be strongly interacted. However, all analysis in this work has shown that C59Ge is the best promising biomarker candidate for adsorbing UA, although C59Ga has also demonstrated a good UA adsorption candidate.

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Section: Geometry Optimizationmentioning

confidence: 99%

Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

Timothy,

Okon,

Gber

et al. 2023

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A DFT Analysis of Structural and Electronic Features of [Mo(CO)_6‐n(SiX)_n] (n=1, 2 and 3, and X=O, S, Se and Te) Complexes

Sivan,

Thomas,

Christopher Jeyakumar

2024

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DFT was used to analyze the molecular and electronic structures of the mono, di‐ and tri‐substituted isomers of [Mo(CO)6‐n(SiX)n] (where, X=O, S, Se, Te) and they were compared to the Mo(CO)6 complex. The total energy of all the complexes indicates that the trans isomer is slightly more stable than the cis isomer, but the stability of the fac and mer isomers is comparable. The HOMO‐LUMO energy gap of the complexes was determined and it indicated that the energy gap of the newly designed complexes is smaller than that of the parent complex Mo(CO)6 (1), ranging from 3.45–5.08 eV for the complexes 2–21. The FMO analysis of 2–21 showed that they are more reactive than complex 1. Insights on the bonding nature of these complexes are provided by the NPA, NBO, and EDA studies. The bond contribution from the Si atom in the Mo−Si bond is greater than that from the Mo atom, based on the NBO study. However, the C atom contributes more to the Mo−CO bond as well. Atomic charges on the Mo atom have a higher negative charge and the Si atom shows a positive charge in all the complexes. This study provides valuable information about the isolobal and isoelectronic nature of different substitutions of Si−X bonds at different positions instead of CO molecule in [Mo(CO)6].

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Theoretical modelling of the structure, reactivity, and the application of Co (II), Cu (II), and Ni (II) Schiff base complexes as sensor materials for phosgene (COCl2) gas

Ngwang,

Majoumo-Mbe,

Nfor

et al. 2023

Chemical Physics Impact

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Investigating the structure, bonding, and energy decomposition analysis of group 10 transition metal carbonyls with substituted terminal germanium chalcogenides [M(CO)3GeX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te) complexes: insight from first-principles calculations

Cited by 8 publications

References 27 publications

Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

A DFT Analysis of Structural and Electronic Features of [Mo(CO)_6‐n(SiX)_n] (n=1, 2 and 3, and X=O, S, Se and Te) Complexes

Theoretical modelling of the structure, reactivity, and the application of Co (II), Cu (II), and Ni (II) Schiff base complexes as sensor materials for phosgene (COCl2) gas

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Investigating the structure, bonding, and energy decomposition analysis of group 10 transition metal carbonyls with substituted terminal germanium chalcogenides [M(CO)3GeX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te) complexes: insight from first-principles calculations

Cited by 8 publications

References 27 publications

Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

A DFT Analysis of Structural and Electronic Features of [Mo(CO)6‐n(SiX)n] (n=1, 2 and 3, and X=O, S, Se and Te) Complexes

Theoretical modelling of the structure, reactivity, and the application of Co (II), Cu (II), and Ni (II) Schiff base complexes as sensor materials for phosgene (COCl2) gas

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A DFT Analysis of Structural and Electronic Features of [Mo(CO)_6‐n(SiX)_n] (n=1, 2 and 3, and X=O, S, Se and Te) Complexes