Hydrogen bonding in the gas-phase: The molecular structures of 2-hydroxybenzamide (C_7H_7NO_2) and 2-methoxybenzamide (C_8H_9NO_2), obtained by gas-phase electron diffraction and theoretical calculations

Aarset K.; Page E.M.; Rice D.A.

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Hydrogen bonding in the gas-phase: The molecular structures of 2-hydroxybenzamide (C_7H_7NO_2) and 2-methoxybenzamide (C_8H_9NO_2), obtained by gas-phase electron diffraction and theoretical calculations

机译：气相中的氢键：通过气相电子衍射和理论计算获得的2-羟基苯甲酰胺（C_7H_7NO_2）和2-甲氧基苯甲酰胺（C_8H_9NO_2）的分子结构

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The structures of 2-hydroxybenzamide (C_7H_7NO _2) and 2-methoxybenzamide (C_8H_9NO_2) have been determined in the gas-phase by electron diffraction using results from quantum chemical calculations to inform restraints used on the structural parameters. Theoretical methods (HF and MP2/6-311+G(d,p)) predict four stable conformers for both 2-hydroxybenzamide and 2-methoxybenzamide. For both compounds, evidence for intramolecular hydrogen bonding is presented. In 2-hydroxybenzamide, the observed hydrogen bonded fragment is between the hydroxyl and carbonyl groups, while in 2-methoxybenzamide, the hydrogen bonded fragment is between one of the hydrogen atoms of the amide group and the methoxy oxygen atom.

机译：使用量子化学计算的结果通过电子衍射在气相中确定了2-羟基苯甲酰胺（C_7H_7NO_2）和2-甲氧基苯甲酰胺（C_8H_9NO_2）的结构，以告知对结构参数的限制。理论方法（HF和MP2 / 6-311 + G（d，p））预测了2-羟基苯甲酰胺和2-甲氧基苯甲酰胺的四个稳定构象异构体。对于这两种化合物，均提供了分子内氢键的证据。在2-羟基苯甲酰胺中，观察到的氢键合片段在羟基和羰基之间，而在2-甲氧基苯甲酰胺中，氢键合片段在酰胺基的氢原子之一和甲氧基氧原子之间。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2013年第14期|共7页
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Aarset K.; Page E.M.; Rice D.A.;
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1. Hydrogen bonding in the gas-phase: The molecular structures of 2-hydroxybenzamide (C_7H_7NO_2) and 2-methoxybenzamide (C_8H_9NO_2), obtained by gas-phase electron diffraction and theoretical calculations [J] . Aarset K., Page E.M., Rice D.A. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2013,第14期

机译：气相中的氢键：通过气相电子衍射和理论计算获得的2-羟基苯甲酰胺（C_7H_7NO_2）和2-甲氧基苯甲酰胺（C_8H_9NO_2）的分子结构
2. Molecular structure of p-diisocyanobenzene from gas-phase electron diffraction and theoretical calculations and effects of intermolecular interactions in the crystal on the benzene ring geometry [J] . Anna Rita Campanelli, Aldo Domenicano, Fabio Ramondo, Structural Chemistry . 2012,第1期

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3. Molecular structure of p-diisocyanobenzene from gas-phase electron diffraction and theoretical calculations and effects of intermolecular interactions in the crystal on the benzene ring geometry [J] . Anna Rita Campanelli, Domenicano Aldo, Ramondo Fabio, Structural Chemistry . 2012,第1期

机译：对二异氰基苯的气相电子衍射分子结构及理论计算及晶体间分子间相互作用对苯环几何形状的影响
4. Intermolecular Hydrogen Bonding in Noncovalent Complexes of Cavitands Studied by Gas-Phase Ion-Molecule Reactions and Theoretical Calculations [C] . Elina Kalenius, Raisa Neitola, Enrico Dalcanale, ASMS Conference on Mass Spectrometry and Allied Topics . 2008

机译：通过气相离子分子反应和理论计算研究的离经分子氢键合的空腔和水分的络合物
5. Applications of the interaction between light and anisotropic molecular polarizabilities: Enhanced diffraction patterns of gas-phase polyatomic molecules and analysis of optical Kerr effect spectra for a molecular liquid. [D] . Ryu, Seol. 2004

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6. The molecular structure of 4-methylpyridine-N-oxide: Gas-phase electron diffraction and quantum chemical calculations [O] . Natalya V. Belova, Georgiy V. Girichev, Vitaliya E. Kotova, -1

机译：4-甲基吡啶-N-氧化物的分子结构：气相电子衍射和量子化学计算
7. Hydrogen Bonding in the Gas-Phase – The Molecular Structures of 2-Hydroxybenzamide (C7H7NO2) and 2-Methoxybenzamide (C8H9NO2), obtained by Gas-Phase Electron Diffraction and Theoretical Calculations. [O] . Aarset Kirsten, Page Elizabeth M., Rice David A. 2013

机译：气相中的氢键-通过气相电子衍射和理论计算获得的2-羟基苯甲酰胺（C7H7NO2）和2-甲氧基苯甲酰胺（C8H9NO2）的分子结构。

Hydrogen bonding in the gas-phase: The molecular structures of 2-hydroxybenzamide (C_7H_7NO_2) and 2-methoxybenzamide (C_8H_9NO_2), obtained by gas-phase electron diffraction and theoretical calculations

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