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dc.creatorXu, Meifang
dc.creatorZhang, Bohai
dc.creatorWang, Qi
dc.creatorYuan, Yuan
dc.creatorSun, Le
dc.creatorHuang, Zhengguo
dc.date2018-04-25
dc.date.accessioned2019-11-13T15:11:45Z
dc.date.available2019-11-13T15:11:45Z
dc.identifierhttp://www.jcchems.com/index.php/JCCHEMS/article/view/573
dc.identifier.urihttps://revistaschilenas.uchile.cl/handle/2250/112654
dc.descriptionThe paracetamol–water (PA–H2O) complexes formed by hydrogen bonding interactions were investigated at the MP2/6–311++G(d,p) level. Six PA–H2O complexes possessing various types of hydrogen bonds (H–bonds) were characterized by geometries, energies, vibrational frequencies. Natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM) and the localized molecular orbital energy decomposition analysis (LMO–EDA) were performed to explore the nature of the hydrogen–bonding interactions in these complexes. The intramolecular H–bond formed between the methylene and carbonyl oxygen atom of paracetamol is retained in most of complexes. The H–bonds in PW1 and PW6 are stronger than other H–bonds, moreover, the researches show that both the hydrogen bonding interaction and structural deformation play important roles for the relative stabilities of PA–H2O complexes.en-US
dc.formatapplication/pdf
dc.languageeng
dc.publisherSociedad Chilena de Químicaen-US
dc.relationhttp://www.jcchems.com/index.php/JCCHEMS/article/view/573/208
dc.rightsCopyright (c) 2018 Journal of the Chilean Chemical Societyen-US
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/4.0en-US
dc.sourceJournal of the Chilean Chemical Society; Vol 63 No 1 (2018): Journal of the Chilean Chemical Societyen-US
dc.source0717-9707
dc.source0717-9324
dc.subjectparacetamolen-US
dc.subjecthydrogen bonding interactionsen-US
dc.subjectnatural bond orbital (NBO)en-US
dc.subjectquantum theory of atoms in molecules (QTAIM)en-US
dc.titleTHEORETICAL STUDY ON THE HYDROGEN BONDING INTERACTIONS IN PARACETAMOL-WATER COMPLEXESen-US
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/publishedVersion


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