Приказ основних података о документу
Consistent force field for metalloporphyrins
Konzistentno polje sila za metaloporfirine
dc.creator | Anđelković, Ljubica | |
dc.creator | Grubišić, Sonja | |
dc.creator | Đorđević, Ivana | |
dc.creator | Zlatar, Matija | |
dc.creator | Niketić, Svetozar R. | |
dc.creator | Gruden-Pavlović, Maja | |
dc.date.accessioned | 2019-01-30T17:23:40Z | |
dc.date.available | 2019-01-30T17:23:40Z | |
dc.date.issued | 2010 | |
dc.identifier.issn | 0352-5139 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/690 | |
dc.description.abstract | Molecular mechanics (MM) calculations to analyze the puckering of metalloporphyrins isolated and adsorbed on a graphite layer (0001) as a function of metal ion size and the peripheral substitution are presented. The Consistent Force Field (CFF) program was used with new parameters for metalloporphyrins, which included an out-of-plane bending function. Normal-coordinate structural decomposition (NSD) analysis was performed on the equilibrium structures obtained by the MM calculations. The conformers were also stereo-chemically characterized and compared with available experimental data and with conformers obtained in a previous MM study. | en |
dc.description.abstract | Konzistentno polje sila (CFF) za molekulsko modeliranje metaloporfirina, koje uključuje novouvedenu out-of-plane funkciju, parametrizovano je na osnovu kristalnih struktura Ni(II)-porfirina, nikal(II)-mono-tercbutilporfirina, nikal(II)-di-tercbutilporfirina, nikal(II)-tetrafenilporfirina i nikal(II)-oktaetil-tetrafenilporfirina. Ono je upotrebljeno za proučavanje uticaja veličine centralnog metalnog jona, periferne supstitucije kao i uticaja prisutnog supstrata na konformacije porfirinskog jezgra kod okta- i tetrahalogeno-tetrafenilporfirina sa Ni(II) i Tb(III). Jedinstvene ravnotežne strukture, dobijene na osnovu molekulsko-mehaničkih proračuna velikog broja početnih struktura, pokazuju dobro slaganje sa kristalnim strukturama, kao i sa prethodno publikovanim rezultatima, ne samo u metričkim podacima, već i u načinu nabiranja porfirinskog jezgra. Metod normalne-koordinatne strukturne dekompozicije (NSD) omogućava da se na jednoznačan način opiše svaka optimizovana konformacija dobijena molekulsko-mehaničkim proračunima. | sr |
dc.publisher | Serbian Chemical Soc, Belgrade | |
dc.relation | Ministry of Science and Technological Development of the Republic of Serbia | |
dc.rights | openAccess | |
dc.rights.uri | https://creativecommons.org/licenses/by-nc-nd/4.0/ | |
dc.source | Journal of the Serbian Chemical Society | |
dc.subject | porphyrins | en |
dc.subject | graphite (0001) surface | en |
dc.subject | molecular mechanics | en |
dc.subject | non-planar conformations | en |
dc.title | Consistent force field for metalloporphyrins | en |
dc.title | Konzistentno polje sila za metaloporfirine | sr |
dc.type | article | |
dc.rights.license | BY-NC-ND | |
dcterms.abstract | Aнђелковић, Љубица; Никетиц, Светозар; Златар, Матија; Груден-Павловић, Маја; Грубишић, Соња; Ђорђевић, Ивана; Конзистентно поље сила за металопорфирине; Конзистентно поље сила за металопорфирине; | |
dc.citation.volume | 75 | |
dc.citation.issue | 12 | |
dc.citation.spage | 1671 | |
dc.citation.epage | 1683 | |
dc.citation.other | 75(12): 1671-1683 | |
dc.citation.rank | M23 | |
dc.identifier.doi | 10.2298/JSC100701095A | |
dc.identifier.fulltext | https://cer.ihtm.bg.ac.rs//bitstream/id/9312/688.pdf | |
dc.identifier.scopus | 2-s2.0-78651403900 | |
dc.identifier.wos | 000286682300007 | |
dc.type.version | publishedVersion |