OPLS All-Atom Force Field for Squaramides and Squaric Acid

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dc.contributor.author Quiñonero Santiago, David
dc.contributor.author Tomàs, Salvador
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Ballester Balaguer, Pablo José
dc.contributor.author Garau Rosselló, Carolina
dc.contributor.author Costa Torres, Antonio
dc.contributor.author Deyà Serra, Pere Maria
dc.date.accessioned 2018-09-25T12:15:13Z
dc.identifier.uri http://hdl.handle.net/11201/147676
dc.description.abstract [eng] The OPLS all-atom (AA) force field has been expanded to include squaramides and squaric acid. A complete set of stretching-bending, all-atom torsional and non-bonded parameters has been calculated. Starting from reported non-bonded parameters of amides, parameters were fitted to reproduce results from ab initio (MP2/6-31G ) calculations on squaramides and squaric acid. Their application in the solution phase was tested by determining rotational barriers and cis/trans ratios of several squaramides in CHCl3 via Monte Carlo statistical mechanics simulations and comparing them with experimental ones determined by NMR experiments.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1016/S0009-2614(01)01229-5
dc.relation.ispartof Chemical Physics Letters, 2001, vol. 350, p. 331-338
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title OPLS All-Atom Force Field for Squaramides and Squaric Acid
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-09-25T12:15:13Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1016/S0009-2614(01)01229-5

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