Theoretical Study of the First Acid Dissociation of H2SO4at a Model Aqueous Surface†

2005 ◽  
Vol 109 (45) ◽  
pp. 21313-21321 ◽  
Author(s):  
Roberto Bianco ◽  
Shuzhi Wang ◽  
James T. Hynes
Keyword(s):  
Theoretical Study ◽  
Acid Dissociation ◽  
Aqueous Surface

scholarly journals Acid solvation versus dissociation at “stardust conditions”: Reaction sequence matters

2019 ◽  
Vol 5 (6) ◽  
pp. eaav8179 ◽  
Author(s):  
Devendra Mani ◽  
Ricardo Pérez de Tudela ◽  
Raffael Schwan ◽  
Nitish Pal ◽  
Saskia Körning ◽  
...  
Keyword(s):  
Molecular Evolution ◽  
Ir Spectroscopy ◽  
Theoretical Study ◽  
Water Clusters ◽  
Acid Dissociation ◽  
Reaction Sequence ◽  
Helium Nanodroplets ◽  
Interstellar Clouds ◽  
Ab Initio Simulations ◽  
Reaction Stoichiometry

Chemical reactions at ultralow temperatures are of fundamental importance to primordial molecular evolution as it occurs on icy mantles of dust nanoparticles or on ultracold water clusters in dense interstellar clouds. As we show, studying reactions in a stepwise manner in ultracold helium nanodroplets by mass-selective infrared (IR) spectroscopy provides an avenue to mimic these “stardust conditions” in the laboratory. In our joint experimental/theoretical study, in which we successively add H2O molecules to HCl, we disclose a unique IR fingerprint at 1337 cm−1 that heralds hydronium (H3O+) formation and, thus, acid dissociation generating solvated protons. In stark contrast, no reaction is observed when reversing the sequence by allowing HCl to interact with preformed small embryonic ice-like clusters. Our ab initio simulations demonstrate that not only reaction stoichiometry but also the reaction sequence needs to be explicitly considered to rationalize ultracold chemistry.

A theoretical study on ascorbic acid dissociation in water clusters

2014 ◽  
Vol 20 (3) ◽  
Author(s):  
Eugeniy Demianenko ◽  
Mykola Ilchenko ◽  
Anatoliy Grebenyuk ◽  
Victor Lobanov ◽  
Oksana Tsendra
Keyword(s):  
Ascorbic Acid ◽  
Theoretical Study ◽  
Water Clusters ◽  
Acid Dissociation

Theoretical Study of the Dissociation of Nitric Acid at a Model Aqueous Surface

2007 ◽  
Vol 111 (43) ◽  
pp. 11033-11042 ◽  
Author(s):  
Roberto Bianco ◽  
Shuzhi Wang ◽  
James T. Hynes
Keyword(s):  
Nitric Acid ◽  
Theoretical Study ◽  
Aqueous Surface

A theoretical study on orthosilicic acid dissociation in water clusters

2011 ◽  
Vol 515 (4-6) ◽  
pp. 274-277 ◽  
Author(s):  
E. Demianenko ◽  
M. Ilchenko ◽  
A. Grebenyuk ◽  
V. Lobanov
Keyword(s):  
Theoretical Study ◽  
Water Clusters ◽  
Acid Dissociation ◽  
Orthosilicic Acid

Infrared Signatures of HNO3and NO3−at a Model Aqueous Surface. A Theoretical Study†

2008 ◽  
Vol 112 (39) ◽  
pp. 9467-9476 ◽  
Author(s):  
Roberto Bianco ◽  
Shuzhi Wang ◽  
James T. Hynes
Keyword(s):  
Theoretical Study ◽  
Aqueous Surface

Nitric Acid Dissociation at an Aqueous Surface: Occurrence and Mechanism

2009 ◽  
Vol 49 (2) ◽  
pp. 251-259 ◽  
Author(s):  
Shuzhi Wang ◽  
Roberto Bianco ◽  
James T. Hynes
Keyword(s):  
Nitric Acid ◽  
Acid Dissociation ◽  
Aqueous Surface ◽  
Surface Occurrence
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