Exploration of superhalogen nature of Pt(CN)n complexes (n = 1–6) and their abilities to form supersalts and superacids: a DFT–D3 study

Rasheed, Tabish; Siddiqui, Sahabjada; Kargeti, Ankit; Shukla, Dharmesh Vikram; Singh, Vijay; Pandey, Anoop Kumar

doi:10.1007/s11224-021-01786-y

Cited by 5 publications

(3 citation statements)

References 66 publications

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“…The calculated correlation factor ( R 2 = 0.9756) indicates a good correlation between VDE and the acidity of superacids reported in the literature. [ 50,51 ]…”

Section: Resultsmentioning

confidence: 99%

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Superacidic Properties of Protonated PtF_n (n = 1–6) and Their Ability to Form Supersalts: DFT Study

Singh,

Soni,

Shukla

et al. 2024

Macromolecular Symposia

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In the present communication, this study has modeled protonated PtFn (n = 1–6), a new series of superacids. The calculated vertical de‐attachment energy (VDE) of PtFn (n = 1–6) reestablishes the superhalogenic behavior. The vibrational frequency, dissociation energy through the HF channel, and optimized geometries are utilized to discuss the stability of HPtFn (n = 1–6). The deprotonation energy of HPtFn is used to calculate the acidic strength of HPtFn (n = 1–6). The acidity of protonated PtFn (n = 1–6) is directly related to its counterpart superhalogen anions. The computed correlation factor (R2 = 0.9754) shows that VDE is directly associated with acidity. The mechanism of acidity of HPtFn (n = 1–6) is described by using natural bond orbital analysis charges on atoms. The electronic properties of HPtFn (n = 1–6) are calculated using the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy. The nature of chemical reactivity is also determined by the HOMO–LUMO plot of HPtFn (n = 1–6). It has formed the supersalts using superacids HPtFn (n = 1–6) and superbase (OLi3OH), and the nature of supersalts is compared with traditional salt LiF. The most stable conformers of supersalts PtFnOLi3 (n = 2–6) are analyzed for optoelectronic properties. It has computed the dissociation of supersalts through neutral and anions through superhalogns and superalkalis. The computed results show that PtF4OLi3 favors dissociation through anions as in traditional salts. The nonlinear optical parameters are calculated using dipole moment, mean polarizability, anisotropic polarizability, molar reflectivity (MR), order parameters, and hyperpolarizability of PtFnOLi3 (n = 2–4). The estimated nonlinear optical properties parameters are compared with corresponding parameters of traditional salt LiF by the same level theory.

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“…The calculated correlation factor ( R 2 = 0.9756) indicates a good correlation between VDE and the acidity of superacids reported in the literature. [ 50,51 ]…”

Section: Resultsmentioning

confidence: 99%

“…The calculated correlation factor (R 2 = 0.9756) indicates a good correlation between VDE and the acidity of superacids reported in the literature. [50,51] From this discussion, we can say that superhalogen anions are the building block of superacids.…”

Section: Deprotonation Energy Of Hptf Nmentioning

confidence: 97%

Superacidic Properties of Protonated PtF_n (n = 1–6) and Their Ability to Form Supersalts: DFT Study

Singh,

Soni,

Shukla

et al. 2024

Macromolecular Symposia

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“…The relativistic compact Stuttgart/Dresden (SDD) effective core potential [69][70][71] is largely used for precious metals, such as Ru 19 and Pt, 72,73 but it is also employed to describe the core electrons of non-precious transition metals, such as Zn 74,75 and Ni, 76 and heavier halogens such as iodine atoms. 77,78 Sousa and collaborators 79 found that use of SDD effective core potential has a very limited impact, in terms of accuracy, in the determination of metal-ligand bond lengths and angles in zinccomplexes, and it is a good and safe alternative to the use of an all-electron basis set.…”

Section: Effective Core Potentialsmentioning

confidence: 99%

Density functional theory methods applied to homogeneous and heterogeneous catalysis: a short review and a practical user guide

Butera

2024

Phys. Chem. Chem. Phys.

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Gas-phase acidities of organic acids based on 9H-fluorene scaffold: a DFT study

et al. 2021

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The density functional theory (DFT) calculations have been performed on a new set of organic Brønsted acids based on 9H-fluorene scaffold. The optimal structures and acidity of the compounds have been calculated by using DFT/B3LYP/6-31++G(d,p) computational method. The acidity of the designed compounds was obtained in the range of 276-328 kcal/mol that the fluorene scaffold bearing ketenimine group 17 and trifilic group 20 with ΔH acid of 276.3 and 285.4 kcal/mol, respectively were found to be within the range of superacids, being more acidic than simple fluorene and mineral acids. The designed compounds and the corresponding conjugate bases were also examined from the aromaticity indices point of view. The tautomerization process for some designed structures was investigated by DFT calculations. Molecular electrostatic potential analysis for the designed acids and the corresponding conjugate bases were also used for charge distribution analysis.

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Exploration of superhalogen nature of Pt(CN)n complexes (n = 1–6) and their abilities to form supersalts and superacids: a DFT–D3 study

Cited by 5 publications

References 66 publications

Superacidic Properties of Protonated PtF_n (n = 1–6) and Their Ability to Form Supersalts: DFT Study

Superacidic Properties of Protonated PtF_n (n = 1–6) and Their Ability to Form Supersalts: DFT Study

Density functional theory methods applied to homogeneous and heterogeneous catalysis: a short review and a practical user guide

Gas-phase acidities of organic acids based on 9H-fluorene scaffold: a DFT study

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Exploration of superhalogen nature of Pt(CN)n complexes (n = 1–6) and their abilities to form supersalts and superacids: a DFT–D3 study

Cited by 5 publications

References 66 publications

Superacidic Properties of Protonated PtFn (n = 1–6) and Their Ability to Form Supersalts: DFT Study

Superacidic Properties of Protonated PtFn (n = 1–6) and Their Ability to Form Supersalts: DFT Study

Density functional theory methods applied to homogeneous and heterogeneous catalysis: a short review and a practical user guide

Gas-phase acidities of organic acids based on 9H-fluorene scaffold: a DFT study

Contact Info

Product

Resources

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Superacidic Properties of Protonated PtF_n (n = 1–6) and Their Ability to Form Supersalts: DFT Study

Superacidic Properties of Protonated PtF_n (n = 1–6) and Their Ability to Form Supersalts: DFT Study