THEORETICAL STUDY ON THE HYDROGEN BONDING INTERACTIONS IN PARACETAMOL-WATER COMPLEXES

ABSTRACT The 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...

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Autores principales:	Xu,Meifang, Zhang,Bohai, Wang,Qi, Yuan,Yuan, Sun,Le, Huang,Zhengguo
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2018
Materias:	paracetamol hydrogen bonding interactions natural bond orbital (NBO) quantum theory of atoms in molecules (QTAIM)
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072018000103788
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id	oai:scielo:S0717-97072018000103788
record_format	dspace
spelling	oai:scielo:S0717-970720180001037882018-05-11THEORETICAL STUDY ON THE HYDROGEN BONDING INTERACTIONS IN PARACETAMOL-WATER COMPLEXESXu,MeifangZhang,BohaiWang,QiYuan,YuanSun,LeHuang,Zhengguo paracetamol hydrogen bonding interactions natural bond orbital (NBO) quantum theory of atoms in molecules (QTAIM) ABSTRACT The 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.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.63 n.1 20182018-03-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072018000103788en10.4067/s0717-97072018000103788
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	paracetamol hydrogen bonding interactions natural bond orbital (NBO) quantum theory of atoms in molecules (QTAIM)
spellingShingle	paracetamol hydrogen bonding interactions natural bond orbital (NBO) quantum theory of atoms in molecules (QTAIM) Xu,Meifang Zhang,Bohai Wang,Qi Yuan,Yuan Sun,Le Huang,Zhengguo THEORETICAL STUDY ON THE HYDROGEN BONDING INTERACTIONS IN PARACETAMOL-WATER COMPLEXES
description	ABSTRACT The 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.
author	Xu,Meifang Zhang,Bohai Wang,Qi Yuan,Yuan Sun,Le Huang,Zhengguo
author_facet	Xu,Meifang Zhang,Bohai Wang,Qi Yuan,Yuan Sun,Le Huang,Zhengguo
author_sort	Xu,Meifang
title	THEORETICAL STUDY ON THE HYDROGEN BONDING INTERACTIONS IN PARACETAMOL-WATER COMPLEXES
title_short	THEORETICAL STUDY ON THE HYDROGEN BONDING INTERACTIONS IN PARACETAMOL-WATER COMPLEXES
title_full	THEORETICAL STUDY ON THE HYDROGEN BONDING INTERACTIONS IN PARACETAMOL-WATER COMPLEXES
title_fullStr	THEORETICAL STUDY ON THE HYDROGEN BONDING INTERACTIONS IN PARACETAMOL-WATER COMPLEXES
title_full_unstemmed	THEORETICAL STUDY ON THE HYDROGEN BONDING INTERACTIONS IN PARACETAMOL-WATER COMPLEXES
title_sort	theoretical study on the hydrogen bonding interactions in paracetamol-water complexes
publisher	Sociedad Chilena de Química
publishDate	2018
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072018000103788
work_keys_str_mv	AT xumeifang theoreticalstudyonthehydrogenbondinginteractionsinparacetamolwatercomplexes AT zhangbohai theoreticalstudyonthehydrogenbondinginteractionsinparacetamolwatercomplexes AT wangqi theoreticalstudyonthehydrogenbondinginteractionsinparacetamolwatercomplexes AT yuanyuan theoreticalstudyonthehydrogenbondinginteractionsinparacetamolwatercomplexes AT sunle theoreticalstudyonthehydrogenbondinginteractionsinparacetamolwatercomplexes AT huangzhengguo theoreticalstudyonthehydrogenbondinginteractionsinparacetamolwatercomplexes
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THEORETICAL STUDY ON THE HYDROGEN BONDING INTERACTIONS IN PARACETAMOL-WATER COMPLEXES

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