Pretražite po imenu i prezimenu autora, mentora, urednika, prevoditelja

Napredna pretraga

Pregled bibliografske jedinice broj: 754565

Using synergy of experimental and computational techniques to solve monomer–trimer dilemma


Šišak Jung, Dubravka; Hrenar, Tomica; Jović, Ozren; Kalinovčić, Petra; Primožič, Ines
Using synergy of experimental and computational techniques to solve monomer–trimer dilemma // Powder diffraction, 30 (2015), S1; S36-S40 doi:10.1017/S0885715614001225 (međunarodna recenzija, članak, znanstveni)


CROSBI ID: 754565 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Using synergy of experimental and computational techniques to solve monomer–trimer dilemma

Autori
Šišak Jung, Dubravka ; Hrenar, Tomica ; Jović, Ozren ; Kalinovčić, Petra ; Primožič, Ines

Izvornik
Powder diffraction (0885-7156) 30 (2015), S1; S36-S40

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
2-(methylideneamino)acetonitrile; X-ray powder diffraction; density functional theory

Sažetak
An example of commercially available product, 2- (methylideneamino)acetonitrile (MAAN). This paper will address problems in discerning monomer– polymer ambiguity in organic compounds. Reliable three-step analysis of organic polymers will be proposed using the synergy of computational [density functional theory (DFT)] and experimental [infrared spectroscopy (IR) ; X-ray powder diffraction (XRPD)] techniques. First, possible conformations of monomeric and trimeric MAAN were calculated using stochastic search and DFT. Second, identification of the commercial sample was performed by comparing the measured IR spectrum with those calculated for monomer and trimer. Third, the examination of sample purity and structural analysis were carried out using XRPD data.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

Napomena
Rad je prezentiran na skupu 14th European Powder Diffraction Conference ; Michela Brunelli, Paolo Scardi, Jens-Erik Jørgensen (ur.).



POVEZANOST RADA


Projekti:
119-1191342-2959 - Spektroskopska analiza nezasićenih sustava i spojeva metala (Miljanić, Snežana, MZOS ) ( POIROT)

Ustanove:
Prirodoslovno-matematički fakultet, Zagreb

Profili:

Avatar Url Ines Primožič (autor)

Avatar Url Ozren Jović (autor)

Avatar Url Tomica Hrenar (autor)

Citiraj ovu publikaciju

Šišak Jung, Dubravka; Hrenar, Tomica; Jović, Ozren; Kalinovčić, Petra; Primožič, Ines
Using synergy of experimental and computational techniques to solve monomer–trimer dilemma // Powder diffraction, 30 (2015), S1; S36-S40 doi:10.1017/S0885715614001225 (međunarodna recenzija, članak, znanstveni)
Šišak Jung, D., Hrenar, T., Jović, O., Kalinovčić, P. & Primožič, I. (2015) Using synergy of experimental and computational techniques to solve monomer–trimer dilemma. Powder diffraction, 30 (S1), S36-S40 doi:10.1017/S0885715614001225.
@article{article, year = {2015}, pages = {S36-S40}, DOI = {10.1017/S0885715614001225}, keywords = {2-(methylideneamino)acetonitrile, X-ray powder diffraction, density functional theory}, journal = {Powder diffraction}, doi = {10.1017/S0885715614001225}, volume = {30}, number = {S1}, issn = {0885-7156}, title = {Using synergy of experimental and computational techniques to solve monomer–trimer dilemma}, keyword = {2-(methylideneamino)acetonitrile, X-ray powder diffraction, density functional theory} }
@article{article, year = {2015}, pages = {S36-S40}, DOI = {10.1017/S0885715614001225}, keywords = {2-(methylideneamino)acetonitrile, X-ray powder diffraction, density functional theory}, journal = {Powder diffraction}, doi = {10.1017/S0885715614001225}, volume = {30}, number = {S1}, issn = {0885-7156}, title = {Using synergy of experimental and computational techniques to solve monomer–trimer dilemma}, keyword = {2-(methylideneamino)acetonitrile, X-ray powder diffraction, density functional theory} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


Citati





    Contrast
    Increase Font
    Decrease Font
    Dyslexic Font