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231225s2018 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25177
|2 doi
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|a pubmed24n0936.xml
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|a eng
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| 100 |
1 |
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|a Parida, Rakesh
|e verfasserin
|4 aut
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| 245 |
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|a Negative influence of pKa on activation energy barrier
|b A case study for double proton transfer reaction in inorganic acid dimers
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|c 2018
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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| 338 |
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Revised 20.11.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2018 Wiley Periodicals, Inc.
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|a Strength of acid can be determined by means of pKa value. Attempts have been made to find a relationship between pKa and activation energy barrier for a double proton transfer (DPT) reaction in inorganic acid dimers. Negative influence of pKa is observed on activation energy (Ea ) which is contrary to the general convention of pKa . Four different levels of theories with two different basis sets have been used to calculate the activation energy barrier of the DPT reaction in inorganic acid dimers. A model based on first and second order polynomial has been created to find the relationship between activation energy for DPT reaction. © 2018 Wiley Periodicals, Inc
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|a Journal Article
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| 650 |
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|a DFT
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|a activation energy
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| 650 |
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|a double proton transfer
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| 650 |
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|a linear regression
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| 650 |
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4 |
|a pKa
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| 700 |
1 |
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|a Giri, Santanab
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 39(2018), 16 vom: 15. Juni, Seite 993-998
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:39
|g year:2018
|g number:16
|g day:15
|g month:06
|g pages:993-998
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|u http://dx.doi.org/10.1002/jcc.25177
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