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231223s2010 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21364
|2 doi
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|a pubmed24n0632.xml
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|a (DE-627)NLM189689250
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|a DE-627
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|e rakwb
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|a eng
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1 |
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|a Wang, Selina C
|e verfasserin
|4 aut
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|a Covalent hydration energies for purine analogs by quantum chemical methods
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|c 2010
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 16.04.2010
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|a Date Revised 21.11.2013
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|a published: Print
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|a Citation Status MEDLINE
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|a (c) 2009 Wiley Periodicals, Inc.
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|a In this work, covalent hydration energies for a variety of azanaphthalenes and purine analogs have been calculated using a variety of quantum chemical methods. On the basis of these results, we recommend the CPCM(UA0)-B3LYP/6-31+G(d,p) level for rapid prediction of covalent hydration energies. However, we caution the use of this methodology for computing covalent hydration energies for fluorine-containing compounds
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|a Journal Article
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|a Research Support, N.I.H., Extramural
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|a Research Support, Non-U.S. Gov't
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|a Research Support, U.S. Gov't, Non-P.H.S.
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| 650 |
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|a Naphthalenes
|2 NLM
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| 650 |
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|a Purines
|2 NLM
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| 650 |
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|a Water
|2 NLM
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|a 059QF0KO0R
|2 NLM
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| 650 |
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|a Fluorine
|2 NLM
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| 650 |
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|a 284SYP0193
|2 NLM
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| 700 |
1 |
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|a Beal, Peter A
|e verfasserin
|4 aut
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|a Tantillo, Dean J
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 31(2010), 4 vom: 01. März, Seite 721-5
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:31
|g year:2010
|g number:4
|g day:01
|g month:03
|g pages:721-5
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|u http://dx.doi.org/10.1002/jcc.21364
|3 Volltext
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