Interaction between PH3 and small water clusters: Understanding the electronic and spectroscopic properties

Viana, Rommel B.; Silva, Albérico Borges Ferreira da

doi:10.1016/j.comptc.2015.02.007

Cited by 21 publications

(8 citation statements)

References 82 publications

(126 reference statements)

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“…Since the electron donating ability still remains after changing the substituents in trisubstituted phosphines, this unique feature has been successfully applied to the capture of carbon dioxide . Various theoretical and experimental investigations have been carried out, demonstrating the multiformity of the noncovalent interactions concerning phosphorus atom in H‐bonding, X‐bonding, pnicogen bonding, and the P···π interactions …”

Section: Introductionmentioning

confidence: 99%

Attraction between electrophilic caps: A counterintuitive case of noncovalent interactions

et al. 2018

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Intermolecular attractive interaction between electrophilic sites is a counterintuitive phenomenon, as the electrostatic interaction therein is repulsive and destabilizing. Here, we confirm this phenomenon in four representative complexes, using state-ofthe-art quantum mechanical methods. By employing the blocklocalized wavefunction (BLW) method, which can turn off intermolecular charge transfer interactions, we profoundly demonstrated the significance of charge transfer interactions in these seemingly counterintuitive complexes. Indeed, after being "turned off" the intermolecular charge transfer interaction in, for example, the FNSiÁÁÁBrF complex, the originally attractive intermolecular interaction turns to be repulsive. The energy decomposition approach based on the BLW method (BLW-ED) can partition the overall stability gained on the formation of intermolecular noncovalent interaction into several physically meaningful components. According to the BLW-ED analysis, the electrostatic repulsion in these counterintuitive cases is overwhelmed by the stabilizing polarization, dispersion interaction, and most importantly, the charge transfer interaction, resulting in the eventual counterintuitive overall attraction. The present study suggests that, predicting bonding sites of noncovalent interactions using only the "hole" concept may be not universally sufficient, because other significant stabilizing factors will contribute to the stability and sometimes, play even bigger roles than the electrostatic interaction and consequently govern the complex structures.

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Section: Introductionmentioning

confidence: 99%

Attraction between electrophilic caps: A counterintuitive case of noncovalent interactions

et al. 2018

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“…Due to great interests of inherent molecular abilities for the proton donor and acceptor in gaseous and liquid phases, many fundamental experimental and theoretical studies have been carried out to identify hydrogen bonding structures of several kinds of binary molecular clusters as prototypes, containing inorganic homomolecular clusters of hydrogen halides, [13][14][15][16][17] water, 18 ammonia, 19 their heavy atom substitutions (e.g., hydrogen sulfide and phosphine, etc. ), 19,20 and their heteromolecular clusters 11,19,[21][22][23][24][25][26][27][28][29][30] as well as organic molecular complexes. For observations of hydrogen bonding structures, there are some experimental techniques that have been utilized so far.…”

Section: Introductionmentioning

confidence: 99%

“…In this systematic study, H n X-H m Y systems involving hydrogen halides FH and HCl, water H 2 O, hydrogen sulfide H 2 S, ammonia NH 3 , and phosphine PH 3 as both possible proton donor and acceptor units. According to the previous reports, 11,[13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30] the formation of intermolecular hydrogen bonds of those (weakly) polar molecules may increase the dipole moments relative to unimolecular systems in most cases, which is likely to enhance the positron binding abilities due to an increased dipole field compared to the individual fragment systems.…”

Section: Introductionmentioning

confidence: 99%

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A comprehensive theoretical study of positron binding and annihilation properties of hydrogen bonded binary molecular clusters

Yoshida

Kita

Shimazaki

et al. 2022

Phys. Chem. Chem. Phys.

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“…One of the chief advances of recent years has been an expansion of the list of eligible atoms that participate in such bonds [ 17 ]. While the early thinking focused on highly electronegative atoms like N, O, and F, this field has been greatly generalized to much less electronegative atoms like C, P, Se, and even metals [ 18 , 19 , 20 , 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 , 30 , 31 , 32 ]. Along with this expansion in terms of atoms, has also come a broader concept of the source of electrons from the nucleophile that extends well beyond a lone pair, to π-systems, σ-bonds, and the half-filled orbitals of radicals [ 33 , 34 , 35 , 36 , 37 , 38 , 39 ].…”

Section: Introductionmentioning

confidence: 99%

Comparison of Bifurcated Halogen with Hydrogen Bonds

Scheiner

2021

Molecules

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Bifurcated halogen bonds are constructed with FBr and FI as Lewis acids, paired with NH3 and NCH bases. The first type considered places two bases together with a single acid, while the reverse case of two acids sharing a single base constitutes the second type. These bifurcated systems are compared with the analogous H-bonds wherein FH serves as the acid. In most cases, a bifurcated system is energetically inferior to a single linear bond. There is a larger energetic cost to forcing the single σ-hole of an acid to interact with a pair of bases, than the other way around where two acids engage with the lone pair of a single base. In comparison to FBr and FI, the H-bonding FH acid is better able to participate in a bifurcated sharing with two bases. This behavior is traced to the properties of the monomers, in particular the specific shape of the molecular electrostatic potential, the anisotropy of the orbitals of the acid and base that interact directly with one another, and the angular extent of the total electron density of the two molecules.

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Interaction between PH3 and small water clusters: Understanding the electronic and spectroscopic properties

Cited by 21 publications

References 82 publications

Attraction between electrophilic caps: A counterintuitive case of noncovalent interactions

Attraction between electrophilic caps: A counterintuitive case of noncovalent interactions

A comprehensive theoretical study of positron binding and annihilation properties of hydrogen bonded binary molecular clusters

Comparison of Bifurcated Halogen with Hydrogen Bonds

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