OPLS All-Atom Force Field for Squaramides and Squaric Acid

Quiñonero Santiago, David; Tomàs, Salvador; Frontera Beccaria, Antonio; Ballester Balaguer, Pablo José; Garau Rosselló, Carolina; Costa Torres, Antonio; Deyà Serra, Pere Maria

Home
→
Producció científica
→
Articles
→
Química
→
View Item

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