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

被引：10

作者：

Xu, Meifang ^{[1
,2
,3
,4
]}

Zhang, Bohai ^{[1
,2
,3
]}

Wang, Qi ^{[1
,2
,3
]}

Yuan, Yuan ^{[1
,2
,3
]}

Sun, Le ^{[1
,2
,3
]}

Huang, Zhengguo ^{[1
,2
,3
]}

机构：

[1] Tianjin Normal Univ, Tianjin Key Lab Struct & Performance Funct Mol, Tianjin 300387, Peoples R China

[2] Tianjin Normal Univ, Key Lab Inorgan Organ Hybrid Funct Mat Chem, Minist Educ, Tianjin 300387, Peoples R China

[3] Tianjin Normal Univ, Coll Chem, Tianjin 300387, Peoples R China

[4] Tianjin Normal Univ, Coll Math Sci, Tianjin 300387, Peoples R China

来源：

JOURNAL OF THE CHILEAN CHEMICAL SOCIETY | 2018年 / 63卷 / 01期

关键词：

paracetamol; hydrogen bonding interactions; natural bond orbital (NBO); quantum theory of atoms in molecules (QTAIM); DENSITY-FUNCTIONAL THEORY; ACUTE LIVER-FAILURE; AB-INITIO; TOPOLOGICAL ANALYSIS; ELECTRON-DENSITY; N-H; SPECTRA; NEPHROTOXICITY; SPECTROSCOPY; QTAIM;

D O I：

10.4067/s0717-97072018000103788

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The paracetamol-water (PA-Hp) 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.

引用

页码：3788 / 3794

页数：7

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