A DFT study on structural and bonding analysis of transition-metal carbonyls [M(CO)4] with terminal silicon chalcogenides complexes [M(CO)3SiX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te)

Vetri, Palani; Paularokiadoss, Francisxavier; Celaya, Christian A.; Mary Novena, L.; Thomas, Jisha Mary; Christopher Jeyakumar, Thayalaraj

doi:10.1016/j.comptc.2023.114214

Cited by 8 publications

(1 citation statement)

References 49 publications

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“…The complexation of Pb 2+ ions with the crown ether can be understood through the interaction of the 6s2 electrons and accepting 6p orbitals with the electron lone pairs on the donating oxygen and nitrogen groups on the crown 49 , 50 . When Pb 2+ ions are binded to the crown ether-based functional layer, the high electron density of Pb 2+ increases the polarizability of the functional layer 51 , 52 . This results in a rise in the relative permittivity of the functional layer.…”

Section: Conceptmentioning

confidence: 99%

Crown ether decorated silicon photonics for safeguarding against lead poisoning

Ranno,

Tan,

Ong

et al. 2024

Nat Commun

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Lead (Pb2+) toxification is a concerning, unaddressed global public health crisis that leads to 1 million deaths annually. Yet, public policies to address this issue have fallen short. This work harnesses the unique abilities of crown ethers, which selectively bind to specific ions. This study demonstrates the synergistic integration of highly-scalable silicon photonics, with crown ether amine conjugation via Fischer esterification in an environmentally-friendly fashion. This realizes an integrated photonic platform that enables the in-operando, highly-selective and quantitative detection of various ions. The development dispels the existing notion that Fischer esterification is restricted to organic compounds, facilitating the subsequent amine conjugation for various crown ethers. The presented platform is specifically engineered for selective Pb2+ detection, demonstrating a large dynamic detection range, and applicability to field samples. The compatibility of this platform with cost-effective manufacturing indicates the potential for pervasive implementation of the integrated photonic sensor technology to safeguard against societal Pb2+ poisoning.

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Section: Conceptmentioning

confidence: 99%

Crown ether decorated silicon photonics for safeguarding against lead poisoning

Ranno,

Tan,

Ong

et al. 2024

Nat Commun

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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

ChemistrySelect

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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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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,

Timothy,

Thomas

et al. 2023

J Mol Model

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A DFT study on structural and bonding analysis of transition-metal carbonyls [M(CO)4] with terminal silicon chalcogenides complexes [M(CO)3SiX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te)

Cited by 8 publications

References 49 publications

Crown ether decorated silicon photonics for safeguarding against lead poisoning

Crown ether decorated silicon photonics for safeguarding against lead poisoning

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

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

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A DFT study on structural and bonding analysis of transition-metal carbonyls [M(CO)4] with terminal silicon chalcogenides complexes [M(CO)3SiX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te)

Cited by 8 publications

References 49 publications

Crown ether decorated silicon photonics for safeguarding against lead poisoning

Crown ether decorated silicon photonics for safeguarding against lead poisoning

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

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

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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