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DFT study of the monomers and dimers of 2-pyrrolidone: equilibrium structures, vibrational, orbital, topological, and NBO analysis of hydrogen-bonded interactions.
J Phys Chem A. 2005 Dec 8;109(48):10982-96. doi: 10.1021/jp053753m.
J Phys Chem A. 2005.
PMID: 16331942
Theoretical studies on the intramolecular hydrogen bond and tautomerism of 8-mercaptoquinoline in the gaseous phase and in solution using modern DFT methods.
Shchavlev AE, Pankratov AN, Shalabay AV.
Shchavlev AE, et al.
J Phys Chem A. 2005 May 12;109(18):4137-48. doi: 10.1021/jp050838e.
J Phys Chem A. 2005.
PMID: 16833738
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Intramolecular hydrogen-bonding interactions in 2-nitrosophenol and nitrosonaphthols: ab initio, density functional, and nuclear magnetic resonance theoretical study.
Shchavlev AE, Pankratov AN, Enchev V.
Shchavlev AE, et al.
J Phys Chem A. 2007 Aug 2;111(30):7112-23. doi: 10.1021/jp068540r. Epub 2007 Jul 7.
J Phys Chem A. 2007.
PMID: 17616175
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