Probing the molecular structure and properties of neutral and anionic ground states of SO2 and CO2

Jana, Irina; Naskar, Sumit; Das, Mousumi; Nandi, Dhananjay

doi:10.1140/epjd/e2019-100314-2

Cited by 9 publications

(5 citation statements)

References 43 publications

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“…Many molecules have an intrinsic charge redistribution, known as a dipole moment, due to differences in electronegativity between atoms in the molecule. For example, in SO 2 195 and CO 196 molecules, the oxygen atom gains electrons from the carbon atom, resulting in a dipole moment. The surface charge therefore has a significant effect on the adsorption process.…”

Section: Descriptors For the Evaluation Of Adsorptionmentioning

confidence: 99%

Structure-driven tuning of catalytic properties of core–shell nanostructures

Chepkasov,

Radina,

Kvashnin

2024

Nanoscale

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Section: Descriptors For the Evaluation Of Adsorptionmentioning

confidence: 99%

Structure-driven tuning of catalytic properties of core–shell nanostructures

Chepkasov,

Radina,

Kvashnin

2024

Nanoscale

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“…Being attached with the electron, temporary negative ion (TNI) of CO 2 departs from linear geometry before dissociation [35,36] and declines to obey axial recoil approximation. In case of ion-pair dissociation, electron attachment to the molecule is no longer a valid statement.…”

Section: Incident Electron Energy (Ev)mentioning

confidence: 99%

Ion-pair dissociation dynamics in electron collision with carbon dioxide probed by velocity slice imaging

Kundu¹,

Naskar²,

Jana³

et al. 2020

Preprint

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Ion-pair dissociation (IPD) to gas phase carbon dioxide molecule has been studied using time of flight (TOF) based mass spectroscopy in combination with the highly differential velocity slice imaging (VSI) technique. The appearance energy of the fragmented O − ion provides the experimental threshold energy value for the ion-pair production. The kinetic energy (KE) distributions and angular distributions (AD) of the fragment anion dispense the detailed insight to the IPD dynamics. The KE distribution clearly reveals that the IPD dynamics may be due to the direct access to the ion-pair states. However, indirect mechanism can't be ruled out at higher incident electron energies. The angular distribution data unambiguously identified the involvement of ion-pair state associated with Σ symmetry and minor contribution from Π symmetric states. Computational calculations using density functional theory (DFT) strongly support the experimental observations.

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“…The geometry of the SO 2 molecule and determined its electron a nity, bond length, and angle, and vibrational frequency using photoelectron spectroscopy in solid Argon and Neon matrices were reported [8]. Very recently, using ab initio methods the structure and electronic properties of neutral and anionic ground states of SO 2 molecule were reported [9]. Taleb-Bendiab et al, using microwave spectroscopy, reported the structure of SO2 dimer to have a low symmetry (C s -isomer) with the rst SO 2 unit de nes a plane and the second to lie above the rst [10].…”

Section: Introductionmentioning

confidence: 99%

Electronic structure, stability, and cooperativity of chalcogen bonding in sulfur dioxide and hydrated sulfur dioxide clusters: a DFT study and wave functional analysis

Venkataramanan¹

2021

Struct Chem

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Density functional theory calculations and wave functional analysis are used to examine the (SO 2 )n and (SO 2 )n-H 2 O clusters with n = 1-7. The nature of interactions is explored by molecular electrostatic potentials, electron density distribution, atoms in molecules, noncovalent interaction, and energy decomposition analysis.The putative global minimum of SO 2 molecules has a 3D growth pattern with tetrahedral. In the hydrated SO 2 clusters, the pure hydrogen bond isomers are less stable than the O•••S chalcogen bond isomers. The cluster absorption energy of SO 2 on water increases with the size of sulfur dioxide, implying reactivity of sulfur dioxide with water increases with size. The presence of cooperativity was evident from the excellent linearity plot of binding energy/polarizability vs the number of SO 2 molecules. Molecular electrostatic potential analysis elucidates the reason for the facile formation of S•••O chalcogen than hydrogen bonding in hydrated sulfur dioxide. Atoms in molecule analysis characterize the bonds chalcogen and H bonds to be weak and electrostatic dominant. EDA analysis shows electrostatic interaction is dominated in complexes with more intermolecular chalcogen bonding and orbital interaction for systems with intermolecular H-bonding. The reduced density gradient (RDG) analysis of sulfur dioxide clusters has blue patches and green patches due to S•••O chalcogen bonding O•••O electrostatic interaction. The RDG analysis of hydrated sulfur dioxide clusters shows intensive blue patches and green patches for the existence of S•••O chalcogen and hydrogen bonding respectively. Thus, the presence of strong electrostatic S•••O chalcogen interaction and weak H bonds acts cooperatively and stabilize the hydrated sulfur dioxide clusters.

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Probing the molecular structure and properties of neutral and anionic ground states of SO2 and CO2

Cited by 9 publications

References 43 publications

Structure-driven tuning of catalytic properties of core–shell nanostructures

Structure-driven tuning of catalytic properties of core–shell nanostructures

Ion-pair dissociation dynamics in electron collision with carbon dioxide probed by velocity slice imaging

Electronic structure, stability, and cooperativity of chalcogen bonding in sulfur dioxide and hydrated sulfur dioxide clusters: a DFT study and wave functional analysis

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