IR Spectroscopy of Protonated Acetylacetone and Its Water Clusters: Enol–Keto Tautomers and Ion→Solvent Proton Transfer

2017 ◽  
Vol 121 (37) ◽  
pp. 7059-7069 ◽  
Author(s):  
Daniel T. Mauney ◽  
Jonathon A. Maner ◽  
Michael A. Duncan
Keyword(s):  
Ir Spectroscopy ◽  
Proton Transfer ◽  
Water Clusters ◽  
Solvent Proton

Tautomerism and proton transfer in photoionized acetaldehyde and acetaldehyde-water clusters

2014 ◽  
Vol 49 (8) ◽  
pp. 700-708 ◽  
Author(s):  
Tonia M. Di Palma ◽  
Attila Bende
Keyword(s):  
Proton Transfer ◽  
Water Clusters

Stability and IR Spectroscopy of Zwitterionic Form of β-Alanine in Water Clusters

2019 ◽  
Author(s):  
Reyhaneh Ghassemizadeh ◽  
Brendan Moore ◽  
Takamasa Momose ◽  
Michael Walter
Keyword(s):  
Ir Spectroscopy ◽  
Water Clusters ◽  
Zwitterionic Form

In-depth NMR and IR study of the proton transfer equilibrium between [{(MeC(CH2PPh2)3}Ru(CO)H2] and hexafluoroisopropanol

2001 ◽  
Vol 79 (5-6) ◽  
pp. 479-489 ◽  
Author(s):  
Vladimir I Bakhmutov ◽  
Ekaterina V Bakhmutova ◽  
Natalia V Belkova ◽  
Claudio Bianchini ◽  
Lina M Epstein ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Ir Spectroscopy ◽  
Proton Transfer ◽  
Proton Transfer Reaction ◽  
Proton Donor ◽  
Strong Hydrogen Bond ◽  
Nmr Study ◽  
Ir Study

The (carbonyl)dihydride complex [(triphos)Ru(CO)H2] (2) has been synthesized by reaction of the ruthenate [(triphos)RuH3]K (triphos = MeC(CH2PPh2)3) with ethanol saturated with CO. A single crystal X-ray analysis and IR and NMR experiments have shown that 2 adopts in both the solid state and solution an octahedral coordination geometry with a facial triphos ligand, two cis terminal hydrides, and a terminal carbonyl. The reaction of hexafluoro-2-propanol (HFIP) with 2 has been studied in CH2Cl2 solution by IR and NMR spectroscopy. The proton donor interacts with a terminal hydride of 2 forming a rather strong hydrogen bond. The resulting H-bonded adduct [{(triphos)Ru(CO)(H)H}···{HOCH(CF3)2}] (2a) has fully been characterized by in situ NMR and IR techniques. Compound 2a is in equilibrium with the nonclassical η2-H2 complex [(triphos)Ru(CO)H(H2)]+ (2b), which can independently be prepared by protonation of 2 with a strong protic acid at low temperature. Unequivocal characterization of the dihydrogen complex (2b) has been achieved by a multifaceted spectroscopic investigation (Tobs1min = 0.005 s (200 MHz), JH,D [Formula: see text] 30 Hz, DQCC = 78.3 kHz). A combined IR and NMR study of the proton transfer reaction involving 2 and HFIP in CH2Cl2 to give, first, the H-bonded adduct (2a) and, then, the dihydrogen complex (2b) has demonstrated that all these species are in equilibrium in the temperature range from 190 to 260 K. The thermodynamic parameters for the formation of 2a have independently been determined by NMR and IR methods, while those for the formation of 2b have been obtained by IR spectroscopy. An energetic profile for the reaction sequence 2 [Formula: see text] 2a [Formula: see text] 2b is proposed and discussed.Key words: hydrides, hydrogen bonding, ruthenium, IR spectroscopy, NMR spectroscopy.

Dynamic paths between neutral alanine–water and zwitterionic alanine–water clusters: single, double and triple proton transfer

2003 ◽  
Vol 371 (1-2) ◽  
pp. 74-79 ◽  
Author(s):  
Sung-Woo Park ◽  
Doo-Sik Ahn ◽  
Sungyul Lee
Keyword(s):  
Proton Transfer ◽  
Water Clusters

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.

Role of Solvation Dynamics in Excited State Proton Transfer of 1-Naphthol in Nanoscopic Water Clusters Formed in a Hydrophobic Solvent

2012 ◽  
Vol 88 (4) ◽  
pp. 851-859 ◽  
Author(s):  
Surajit Rakshit ◽  
Ranajay Saha ◽  
Pramod Kumar Verma ◽  
Samir Kumar Pal
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Water Clusters ◽  
Solvation Dynamics ◽  
Excited State Proton Transfer ◽  
Hydrophobic Solvent

Interlayer proton transfer in brucite under pressure by polarized IR spectroscopy to 5.3 GPa

1998 ◽  
Vol 25 (3) ◽  
pp. 197-202 ◽  
Author(s):  
Keiji Shinoda ◽  
Nobuyuki Aikawa
Keyword(s):  
Ir Spectroscopy ◽  
Proton Transfer ◽  
Polarized Ir Spectroscopy

Chirality recognition in concerted proton transfer process for prismatic water clusters

Nano Research ◽  
2016 ◽  
Vol 9 (9) ◽  
pp. 2782-2795 ◽  
Author(s):  
Bo Wang ◽  
Wanrun Jiang ◽  
Yang Gao ◽  
Boon K. Teo ◽  
Zhigang Wang
Keyword(s):  
Proton Transfer ◽  
Transfer Process ◽  
Water Clusters ◽  
Proton Transfer Process

IR SPECTROSCOPY OF GLYCINE-WATER CLUSTERS IN HELIUM NANODROPLETS

2019 ◽  
Author(s):  
Nitish Pal ◽  
Martina Havenith ◽  
Lex van der Meer ◽  
Britta Redlich ◽  
Gerhard Schwaab ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Water Clusters ◽  
Helium Nanodroplets
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