Pregled bibliografske jedinice broj: 304316
X-ray structural analyses and DFT study of 7-thianorbornenes: 4-aza-4-phenyl-10-thiatricyclo[5.2.1.0.2, 6]deca-8-ene-3, 5-dione and 4-aza-l, 4, 7-trimethyl-10-thiatricyclo[5.2.1.0.2, 6]deca-8-ene-3, 5- dione
X-ray structural analyses and DFT study of 7-thianorbornenes: 4-aza-4-phenyl-10-thiatricyclo[5.2.1.0.2, 6]deca-8-ene-3, 5-dione and 4-aza-l, 4, 7-trimethyl-10-thiatricyclo[5.2.1.0.2, 6]deca-8-ene-3, 5- dione // Structural Chemistry, 18 (2007), 3; 279-286 (međunarodna recenzija, članak, znanstveni)
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Naslov
X-ray structural analyses and DFT study of 7-thianorbornenes: 4-aza-4-phenyl-10-thiatricyclo[5.2.1.0.2, 6]deca-8-ene-3, 5-dione and 4-aza-l, 4, 7-trimethyl-10-thiatricyclo[5.2.1.0.2, 6]deca-8-ene-3, 5- dione
Autori
Margetić, Davor ; Murata, Y. ; Komatsu, K.
Izvornik
Structural Chemistry (1040-0400) 18
(2007), 3;
279-286
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
7-thianorbornenes; high pressure reactions; quantum chemical calculations; X-ray analysis
Sažetak
X-ray structures of Diels-Alder adducts of thiophene with N-methylmaleimide and 2, 5-dimethylthiophene with N-phenylmaleimide were determined and compared to literature data. In addition, quantum chemical calculations at various levels of theory were used to study their molecular and electronic structure. A comparison with experimental results showed that MP2/6-31G*, HF/6-311+G** and PBE1PBE/6-31G* methods give the most accurate structures.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Citiraj ovu publikaciju:
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
Uključenost u ostale bibliografske baze podataka::
- Chemical Abstracts
