title: Hydrogen Bonding Interaction between Atmospheric Gaseous Amides and Methanol.
abstract: Amides are important atmospheric organic-nitrogen compounds. Hydrogen bonded complexes of methanol (MeOH) with amides (formamide,N-methylformamide,N,N-dimethylformamide, acetamide,N-methylacetamide andN,N-dimethylacetamide) have been investigated. The carbonyl oxygen of the amides behaves as a hydrogen bond acceptor and the NH group of the amides acts as a hydrogen bond donor. The dominant hydrogen bonding interaction occurs between the carbonyl oxygen and the OH group of methanol as well as the interaction between the NH group of amides and the oxygen of methanol. However, the hydrogen bonds between the CH group and the carbonyl oxygen or the oxygen of methanol are also important for the overall stability of the complexes. Comparable red shifts of the C=O, NH- and OH-stretching transitions were found in these MeOH-amide complexes with considerable intensity enhancement. Topological analysis shows that the electron density at the bond critical points of the complexes fall in the range of hydrogen bonding criteria, and the Laplacian of charge density of the O-H∙∙∙O hydrogen bond slightly exceeds the upper value of the Laplacian criteria. The energy decomposition analysis further suggests that the hydrogen bonding interaction energies can be mainly attributed to the electrostatic, exchange and dispersion components.
authors.affiliation: Environment Research Institute, Shandong University, Shanda South Road 27, Jinan 250100, Shandong, China. zhaohl0211@sina.com.
authors.forename: Hailiang
authors.initials: H
authors.lastname: Zhao
authors.affiliation: Environment Research Institute, Shandong University, Shanda South Road 27, Jinan 250100, Shandong, China. tangshanshan9210@sina.com.
authors.forename: Shanshan
authors.initials: S
authors.lastname: Tang
authors.affiliation: College of Chemistry and Pharmaceutical Sciences, Qingdao Agricultural University, Changcheng Road 700, Qingdao 266109, Shandong, China. xuxiang2016@sina.cn.
authors.forename: Xiang
authors.initials: X
authors.lastname: Xu
authors.affiliation: Environment Research Institute, Shandong University, Shanda South Road 27, Jinan 250100, Shandong, China. lindu@sdu.edu.cn.
authors.forename: Lin
authors.initials: L
authors.lastname: Du
mesh_terms: D000081:Acetamides / Q000737:chemistry; D000577:Amides / Q000737:chemistry*; D004126:Dimethylformamide / Q000737:chemistry; D005559:Formamides / Q000737:chemistry; D005740:Gases / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D006860:Hydrogen Bonding; D000432:Methanol / Q000737:chemistry*; D008968:Molecular Conformation; D015394:Molecular Structure; D010100:Oxygen / Q000737:chemistry; D012984:Software; D013055:Spectrophotometry, Infrared; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D000081:Acetamides; D000577:Amides; D005559:Formamides; D005740:Gases; C031066:formamide; D006859:Hydrogen; D004126:Dimethylformamide; C030686:acetamide; C013959:dimethylacetamide; D010100:Oxygen; C018595:N-methylacetamide; C002950:methylformamide; D000432:Methanol
keywords: energy decomposition analysis; hydrogen bond; molecular complexes