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OPLS All-Atom Force Field for Squaramides and Squaric Acid

Show simple item record Quiñonero Santiago, David Tomàs, Salvador Frontera Beccaria, Antonio Ballester Balaguer, Pablo José Garau Rosselló, Carolina Costa Torres, Antonio Deyà Serra, Pere Maria 2018-09-25T12:15:13Z
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:
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 2018-09-25T12:15:13Z info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess

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