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Pregled bibliografske jedinice broj: 206446

Synthesis, X-ray and DFT Study of the Double Bond Pyramidalization in 1, 7, 8, 9-Tetraphenyl-4, 10, 10-trimethyl-4-aza-10-silatricyclo[5.2.1.0.2, 6]deca-8-ene-3, 5-dione and its Germanium Analogue


Margetić, Davor; Murata, Yasujiro; Komatsu Koichi; Eckert-Maksić, Mirjana
Synthesis, X-ray and DFT Study of the Double Bond Pyramidalization in 1, 7, 8, 9-Tetraphenyl-4, 10, 10-trimethyl-4-aza-10-silatricyclo[5.2.1.0.2, 6]deca-8-ene-3, 5-dione and its Germanium Analogue // Organometallics, 25 (2006), 1; 111-117 (međunarodna recenzija, članak, znanstveni)


CROSBI ID: 206446 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Synthesis, X-ray and DFT Study of the Double Bond Pyramidalization in 1, 7, 8, 9-Tetraphenyl-4, 10, 10-trimethyl-4-aza-10-silatricyclo[5.2.1.0.2, 6]deca-8-ene-3, 5-dione and its Germanium Analogue

Autori
Margetić, Davor ; Murata, Yasujiro ; Komatsu Koichi ; Eckert-Maksić, Mirjana

Izvornik
Organometallics (0276-7333) 25 (2006), 1; 111-117

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

Ključne riječi
DFT calculation; X-ray analysis; high pressure reactions; cycloaddition reactions; pyramidalized alkenes

Sažetak
Diels-Alder adducts of 1-sila-2, 3, 4, 5-tetraphenyl-1, 1-dimethyl-2, 4-cyclopentadiene and 1-germa-2, 3, 4, 5-tetraphenyl-1, 1-dimethyl-2, 4-cyclopentadiene with N-methylmaleimide and maleic anhydride were prepared by high pressure reactions. Their X-ray structures were determined and compared to literature data. In addition, B3LYP/6-31G* method was used to study their molecular and electronic structure. X-ray analysis revealed that extent of pyramidalization of the double bond in all studied compounds is small (molecules 1 and 2) or negligible (3). B3LYP/6-31G* calculations were found to overestimate pyramidalization by 5.3 to 9.4 degrees, presumably due to crystal packing forces. The effect of phenyl groups on geometry of the double bond is discussed.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

Napomena
Objavljen je online



POVEZANOST RADA


Projekti:
0098056
0098147

Ustanove:
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Davor Margetić (autor)

Avatar Url Mirjana Maksić (autor)


Citiraj ovu publikaciju:

Margetić, Davor; Murata, Yasujiro; Komatsu Koichi; Eckert-Maksić, Mirjana
Synthesis, X-ray and DFT Study of the Double Bond Pyramidalization in 1, 7, 8, 9-Tetraphenyl-4, 10, 10-trimethyl-4-aza-10-silatricyclo[5.2.1.0.2, 6]deca-8-ene-3, 5-dione and its Germanium Analogue // Organometallics, 25 (2006), 1; 111-117 (međunarodna recenzija, članak, znanstveni)
Margetić, D., Murata, Y., Komatsu Koichi & Eckert-Maksić, M. (2006) Synthesis, X-ray and DFT Study of the Double Bond Pyramidalization in 1, 7, 8, 9-Tetraphenyl-4, 10, 10-trimethyl-4-aza-10-silatricyclo[5.2.1.0.2, 6]deca-8-ene-3, 5-dione and its Germanium Analogue. Organometallics, 25 (1), 111-117.
@article{article, year = {2006}, pages = {111-117}, keywords = {DFT calculation, X-ray analysis, high pressure reactions, cycloaddition reactions, pyramidalized alkenes}, journal = {Organometallics}, volume = {25}, number = {1}, issn = {0276-7333}, title = {Synthesis, X-ray and DFT Study of the Double Bond Pyramidalization in 1, 7, 8, 9-Tetraphenyl-4, 10, 10-trimethyl-4-aza-10-silatricyclo[5.2.1.0.2, 6]deca-8-ene-3, 5-dione and its Germanium Analogue}, keyword = {DFT calculation, X-ray analysis, high pressure reactions, cycloaddition reactions, pyramidalized alkenes} }
@article{article, year = {2006}, pages = {111-117}, keywords = {DFT calculation, X-ray analysis, high pressure reactions, cycloaddition reactions, pyramidalized alkenes}, journal = {Organometallics}, volume = {25}, number = {1}, issn = {0276-7333}, title = {Synthesis, X-ray and DFT Study of the Double Bond Pyramidalization in 1, 7, 8, 9-Tetraphenyl-4, 10, 10-trimethyl-4-aza-10-silatricyclo[5.2.1.0.2, 6]deca-8-ene-3, 5-dione and its Germanium Analogue}, keyword = {DFT calculation, X-ray analysis, high pressure reactions, cycloaddition reactions, pyramidalized alkenes} }

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


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  • Chemical Abstracts





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