Benchmark studies on protonated benzene (BZH+) and water (Wn, n = 1–6) clusters: a comparison of hybrid DFT with MP2/CBS and CCSD(T)/CBS methods

Maiyelvaganan, K. Rudharachari; Ravva, Mahesh Kumar; Prakash, M.; Subramanian, V.

doi:10.1007/s00214-020-02660-6

Cited by 7 publications

(11 citation statements)

References 65 publications

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“…[19] Also, PBE0-D3/6-311 + + G** BEs of Bz-H + W n (n = 1 -3) are closer to those determined using CCSD(T)/CBS. [19] Hereafter, we will refer to the PBE0-D3/6-311 + + G** data.…”

Section: Binding Energies Of Bz-h + W N Cor-h + W N and Dbc-h + W N ...mentioning

confidence: 62%

“…As discussed in Ref. [19], this level of theory is reliable enough for the investigation of the stable structures, the geometries, the binding energies of Bz-H + W n , Cor-H + W n and Dbc-H + W n (n = 1-3) clusters and to probe their interfacial interactions. Indeed, the benchmarks presented in Ref.…”

Section: Computational Detailsmentioning

confidence: 96%

“…Indeed, the benchmarks presented in Ref. [19] showed that this hybrid DFT leads to predictions reliable enough compared to MP2/ CBS and in particular to the costly CCSD(T)/CBS level.…”

Section: Computational Detailsmentioning

confidence: 99%

“…[10][11][12][13][14][15] Among them, H-bonding and charge induced interactions in protonated water clusters are ubiquitous in nature. [16][17][18][19][20][21] Nevertheless, the experimental determination of the structure and the stability of such complexes is very difficult and still challenging. [22] Instead, advanced computational techniques can provide reliable qualitative and quantitative insights on the structure, the rotational, vibrational, and electronic spectra of these molecular complexes, complementary to experimental works.…”

Section: Introductionmentioning

confidence: 99%

“…[26][27][28] Recent studies revealed that the excess proton is always stabilized in the aqueous medium and the stability of the clusters directly depends on the formation of an Eigen ion within the water network. [19,21] The full in-depth investigation, at the microscopic level, of protonated species at carbon surface material allows to understand the binding mechanism at this solid-liquid model interfaces.…”

Section: Introductionmentioning

confidence: 99%

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Formation of Eigen or Zundel Features at Protonated Water Cluster–Aromatic Interfaces

Prakash,

Rudharachari Maiyelvaganan,

Lakshman

et al. 2023

ChemPhysChem

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Interfacial interactions of protonated water clusters adsorbed at aromatic surfaces play an important role in biology, and in atmospheric, chemical and materials sciences. Here, we investigate the interaction of protonated water clusters ((H+H2O)n (where n=1–3)) with benzene (Bz), coronene (Cor) and dodecabenzocoronene (Dbc)). To study the structure, stability and spectral features of these complexes, computations are done using DFT‐PBE0(+D3) and SAPT0 methods. These interactions are probed by AIM electron density topography and non‐covalent interactions index (NCI) analyses. We suggest that the excess proton plays a crucial role in the stability of these model interfaces through strong inductive effects and the formation of Eigen or Zundel features. Also, computations reveal that the extension of the π‐aromatic system and the increase of the number of water molecules in the H‐bounded water network led to a strengthening of the interactions between the corresponding aromatic compound and protonated water molecules, except when a Zundel ion is formed. The present findings may serve to understand in‐depth the role of proton localized at aqueous medium interacting with large aromatic surfaces such as graphene interacting with acidic liquid water. Besides, we give the IR and UV‐Vis spectra of these complexes, which may help for their identification in laboratory.

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“…[19] Also, PBE0-D3/6-311 + + G** BEs of Bz-H + W n (n = 1 -3) are closer to those determined using CCSD(T)/CBS. [19] Hereafter, we will refer to the PBE0-D3/6-311 + + G** data.…”

Section: Binding Energies Of Bz-h + W N Cor-h + W N and Dbc-h + W N ...mentioning

confidence: 62%

Section: Computational Detailsmentioning

confidence: 96%

“…Indeed, the benchmarks presented in Ref. [19] showed that this hybrid DFT leads to predictions reliable enough compared to MP2/ CBS and in particular to the costly CCSD(T)/CBS level.…”

Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Formation of Eigen or Zundel Features at Protonated Water Cluster–Aromatic Interfaces

Prakash,

Rudharachari Maiyelvaganan,

Lakshman

et al. 2023

ChemPhysChem

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The Stabilization Effect of Agmatine‐Salicylate Ionic Liquids on PARP‐1 for Parkinson's Disease: A Perspective from DFT and MD Simulations

Priyankha,

Prakash

2024

Advcd Theory and Sims

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The pathogenesis of Parkinson's disease (PD), a chronic degenerative disorder, is influenced by poly(ADP‐ribose) polymerase‐1 (PARP‐1) since its activation is a prerequisite in dopaminergic neuronal cell death. The biocompatible agmatine‐salicylate ionic liquid (i.e., [Agm][Sal2] IL) has shown promising anticancer and non‐cytotoxic characteristics. The stability of the complexes is inferred to be significantly influenced by the water‐mediated hydrogen bonding (H‐bonding) interactions of cations and anions with aromatic amino acids in the presence and absence of water molecules, as established by density functional theory (DFT) calculations of the [Agm]2+ and [Sal]− ions. To identify the structural stability of PARP‐1 in an IL medium, a series of concentrations (mole fraction 0.20–1.00) of ILs with PARP‐1 using molecular dynamics (MD) simulations are studied for 200 ns. While the oxygen atoms in the ─COO− group of [Sal]− anions established strong H‐bonding interactions with the water molecules, the dicationic [Agm]2+ cations formed H‐bonding interactions with the residues of PARP‐1. It is concluded through various analyses that PARP‐1 maintains its structural stability at 0.60–0.80 mole fractions of ILs in an aqueous medium. Thus, this finding signifies [Agm][Sal2] IL as an efficient PARP‐1 stabilizer; with further in vitro studies this IL can aid in the treatments for PD.

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Carbon dioxide adsorption and activation on ionic liquid decorated Au(111) surface: A DFT study

et al. 2022

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Benchmark studies on protonated benzene (BZH+) and water (Wn, n = 1–6) clusters: a comparison of hybrid DFT with MP2/CBS and CCSD(T)/CBS methods

Cited by 7 publications

References 65 publications

Formation of Eigen or Zundel Features at Protonated Water Cluster–Aromatic Interfaces

Formation of Eigen or Zundel Features at Protonated Water Cluster–Aromatic Interfaces

The Stabilization Effect of Agmatine‐Salicylate Ionic Liquids on PARP‐1 for Parkinson's Disease: A Perspective from DFT and MD Simulations

Carbon dioxide adsorption and activation on ionic liquid decorated Au(111) surface: A DFT study

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