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Carbonic acid: molecule, crystal and aqueous solution

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dc.contributor.author Reddy, Sandeep K.
dc.contributor.author Balasubramanian, Sundaram
dc.date.accessioned 2017-02-21T06:58:34Z
dc.date.available 2017-02-21T06:58:34Z
dc.date.issued 2014
dc.identifier.citation Reddy, SK; Balasubramanian, S, Carbonic acid: molecule, crystal and aqueous solution. Chemical Communications 2014, 50 (5) 503-514, http://dx.doi.org/10.1039/c3cc45174g en_US
dc.identifier.citation Chemical Communications en_US
dc.identifier.citation 50 en_US
dc.identifier.citation 5 en_US
dc.identifier.issn 1359-7345
dc.identifier.uri https://libjncir.jncasr.ac.in/xmlui/10572/2364
dc.description Restricted Access en_US
dc.description.abstract Carbonic acid (CA) is a crucial species in the equilibrium between carbon dioxide, water and many minerals. Yet many of its properties have either not been studied at all, or have been misunderstood. Its short lifetime in the presence of moisture has been a major stumbling block in efforts to studying it. Over the last two decades, there has been a sustained, albeit slow progress in the detection, synthesis and investigations of CA in its various phases - as a molecule in gas phase, in its crystalline state, as an adsorbate on mineral surfaces and in aqueous solutions. For instance, ultrafast time resolved spectroscopic experiments as well as molecular dynamics based free energy calculations using Kohn-Sham density functional theory have shown the pK(a) of CA to be around 3.5 which makes its acidity comparable to that of formic acid. The composition of its gas phase in terms of its conformer and oligomer population have also been examined. Thin films of crystalline carbonic acid polymorphs have been synthesized and characterized using infrared and Raman spectra. Given the difficulties associated in the conduct of experiments to investigate CA, computational modelling has played a significant role. Using a multi-tiered modelling approach, we have been able to examine several model crystal structures possessing distinctive hydrogen bonding motifs. Their vibrational spectra were compared against those obtained from experiments. A model crystal consisting of hydrogen bonded molecules in a chain-like fashion fits the experimental vibrational spectra of beta-carbonic acid better than one in which the motif is two-dimensional (sheet-like). Under dry conditions, we predict such a crystal to be stable below 359 K at 1 atm. In this feature article, we provide a summary of our work on carbonic acid as well as review contributions from others. en_US
dc.description.uri 1364-548X en_US
dc.description.uri http://dx.doi.org/10.1039/c3cc45174g en_US
dc.language.iso English en_US
dc.publisher Royal Society of Chemistry en_US
dc.rights @Royal Society of Chemistry, 2014 en_US
dc.subject Chemistry en_US
dc.subject C-13 Isotopic Forms en_US
dc.subject Set Model Chemistry en_US
dc.subject Astrophysical Relevance en_US
dc.subject Ocean Acidification en_US
dc.subject Calcium-Carbonate en_US
dc.subject Glassy Solutions en_US
dc.subject Ftir Spectra en_US
dc.subject Co2 Capture en_US
dc.subject Gas-Phase en_US
dc.subject H2Co3 en_US
dc.title Carbonic acid: molecule, crystal and aqueous solution en_US
dc.type Article en_US


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