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Conformational analysis of an arylazo phosphate dimer by molecular and quantum mechanics approaches [articol]

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dc.contributor.author Funar-Timofei, Simona
dc.contributor.author Crișan, L.
dc.contributor.author Iliescu, S.
dc.contributor.author Bandur, Geza-Nicolae
dc.contributor.author Șeclăman, E.
dc.date.accessioned 2020-03-27T07:54:04Z
dc.date.accessioned 2021-03-01T08:42:24Z
dc.date.available 2020-03-27T07:54:04Z
dc.date.available 2021-03-01T08:42:24Z
dc.date.issued 2010
dc.identifier.citation Funar-Timofei, Simona. Conformational analysis of an arylazo phosphate dimer by molecular and quantum mechanics approaches . Timişoara: Editura Politehnica, 2010 en_US
dc.identifier.uri http://primo.upt.ro:1701/primo-explore/search?query=any,contains,Conformational%20analysis%20of%20an%20arylazo%20phosphate%20dimer%20by%20molecular%20and%20quantum%20mechanics%20approaches&tab=default_tab&search_scope=40TUT&vid=40TUT_V1&lang=ro_RO&offset=0 Link Primo
dc.description.abstract The phosphorous, halogen and nitrogen-containing polymers have excellent thermal stability and good flame retardant properties. In this paper the structure of a diarylazo phosphate was simulated by molecular mechanics methods using the MM+, AMBER and MMFF94s force fields included in the Hyperchem, respectively Omega software. Structures of minimum energy were generated using the RMS gradient value of 0.01 kcal/Å· mol as criterion to choose an optimized conformation, in case of the Hyperchem program and a RMSD deviation value of 2.0 Å for the duplicate removal, in case of the Omega software. The conformations of minimum energy obtained by Omega were further minimized by the semiempirical RM1 method included in the MOPAC 2009 software. Structural dimer features which characterize the most stable energetically conformations obtained by molecular and quantum mechanics methods were compared, yielding a unified dimer structure. en_US
dc.language.iso en en_US
dc.publisher Timişoara: Editura Politehnica en_US
dc.relation.ispartofseries Seria electronică şi telecomunicaţii, Tom 55(69), fasc. 2 (2010);
dc.subject Chimie macromoleculară en_US
dc.subject Compuşi macromoleculari en_US
dc.subject Articol en_US
dc.subject Arylazo phosphate en_US
dc.subject Conformational analysis en_US
dc.subject Hyperchem en_US
dc.subject Omega en_US
dc.subject MOPAC 2009 en_US
dc.title Conformational analysis of an arylazo phosphate dimer by molecular and quantum mechanics approaches [articol] en_US
dc.type Article en_US


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