| dc.contributor.author | Aarset, Kirsten | en_US |
| dc.contributor.author | Page, Elizabeth M. | en_US |
| dc.contributor.author | Rice, David A. | en_US |
| dc.date.accessioned | 2014-05-27T10:15:01Z | |
| dc.date.available | 2014-05-27T10:15:01Z | |
| dc.date.issued | 2013-03-13 | en_US |
| dc.identifier.citation | Aarset, K., Page, E. M., & Rice, D. A. (2013). 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. The Journal of Physical Chemistry A, 117(14), 3034-3040. | en_US |
| dc.identifier.issn | 1089-5639 | en_US |
| dc.identifier.other | FRIDAID 965979 | en_US |
| dc.identifier.uri | https://hdl.handle.net/10642/2039 | |
| dc.description.abstract | The structures of 2-hydroxybenzamide (C
7
H
7
NO
2
) and 2-methoxybenzamide (C
8
H
9
NO
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. | en_US |
| dc.language.iso | eng | en_US |
| dc.publisher | American Chemical Society | en_US |
| dc.relation.ispartofseries | The Journal of Physical Chemistry A;117(14) | en_US |
| dc.subject | Gas phase Electron diffraction | en_US |
| dc.subject | Ab initio | en_US |
| dc.subject | 2-hydroxybenzamide | en_US |
| dc.subject | 2- methoxybenzamide | en_US |
| dc.subject | VDP::Matematikk og Naturvitenskap: 400::Kjemi: 440::Fysikalsk kjemi: 443 | en_US |
| dc.title | 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. | en_US |
| dc.type | Journal article | en_US |
| dc.type | Peer reviewed | en_US |
| dc.description.version | Postprint version of published article | en_US |
| dc.identifier.doi | http://dx.doi.org/10.1021/jp311003d | |
