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Topological, spectroscopic and energetic properties of cycloparaphenylene seriesArockiaraj, Micheal ...Ogljikove nanocevke so makrociklični aromatski ogljikovodiki, ki predstavljajo segmente ogljikovih nanocevk in so zaradi svojih novih nanoelektronskih in fotofizikalnih sposobnosti deležni velike ... pozornosti. Cikloparafenilen (CPP), ogljikov nanodelec z obročasto strukturo, ki jo sestavljajo samo benzenove enote, je bil predmet več raziskav. Ugotovljeno je bilo tudi, da imajo ogljikove nanostrukture s policikličnimi aromatskimi ogljikovodiki, kot so molekule heksabenzokoronena in pirena, zanimive lastnosti in uporabo. S tem se razvija široka paleta novih kemijskih struktur, katerih obnašanje in lastnosti je treba preučiti in raziskati. Molekularni deskriptorji nam pomagajo pri preučevanju takšnih novih nanostruktur, saj omogočajo boljše razumevanje njihovih eboličnih lastnosti, medtem ko takšna karakterizacija ostaja izziv zaradi njihove obročaste razporeditve. V tej študiji raziskujemo zaporedje cikloparafenilenov in pokažemo, da takšne strukture niso omejene z družino delnih kock. Izpeljemo tudi natančne analitične izraze deskriptorjev, povezanih s stopnjo, razdaljo in zaprtostjo. Izračunali smo tudi termodinamično in kinetično stabilnost treh struktur z uporabo grafnih spektrov, resonančnih energij, vrzeli HOMO-LUMO in števila Kekulé, pridobljenih iz grafnih spektrov in kombinatoričnih metod. Medtem ko je struktura CPPhbc[5] termodinamsko stabilnejša, je CPPyr[9] kinetično stabilnejša. Poleg tega smo za izračun NMR in ESR spektrov naslovnih spojin uporabili kombinatorične metode rodovnih funkcij.Source: Polycyclic aromatic compounds. - ISSN 1040-6638 (Vol. 44, iss. 2, 2024, str. 1072-1094)Type of material - article, component part ; adult, seriousPublish date - 2024Language - englishCOBISS.SI-ID - 185906435
Author
Arockiaraj, Micheal |
Kavitha, S. Ruth Julie |
Klavžar, Sandi |
Fiona, J. Celin |
Balasubramanian, Krishnan
Topics
cikloparafenileni |
topološki indeksi |
prerezna metoda |
energetika |
spektri NMR in ESR |
cycloparaphenylenes |
topological indices |
cut method |
energetics |
NMR and ESR spectra
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Database name | Field | Year |
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Links to authors' personal bibliographies | Links to information on researchers in the SICRIS system |
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Arockiaraj, Micheal | ![]() |
Kavitha, S. Ruth Julie | ![]() |
Klavžar, Sandi | 05949 |
Fiona, J. Celin | ![]() |
Balasubramanian, Krishnan | ![]() |
Source: Personal bibliographies
and: SICRIS
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