Pregled bibliografske jedinice broj: 697337
Investigation of the hybridization in some small-ring spirohydrocarbons by the IMOA method
Investigation of the hybridization in some small-ring spirohydrocarbons by the IMOA method // Journal of molecular structure. Theochem, 85 (1981), 1/2; 9-24 doi:10.1016/0166-1280(81)85045-2 (međunarodna recenzija, članak, znanstveni)
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Naslov
Investigation of the hybridization in some small-ring spirohydrocarbons by the IMOA method
Autori
Maksić, Zvonimir B. ; Kovačavić, Krešimir ; Moguš, Andrea
Izvornik
Journal of molecular structure. Theochem (0166-1280) 85
(1981), 1/2;
9-24
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
Spirohydrocarbons ; IMOA Method
Sažetak
The electronic structures of spiro[2, 2]pentene, spiro[2, 2]pentadiene, spiro[2, 4]hepta-4, 6-diene, spiro[2, 4]heptatriene, spiro[4, 4]nonatriene and spiro[3, 3]hepta-1, 5-diene have been examined by the iterative maximum overlap approach (IMOA). The heats of formation, strain energies and local bond properties are discussed in terms of hybrid orbitals and deviations from the internuclear (straight) lines. It is concluded from the results that variable (non-integral) spn hybridization is a very useful, pictorial model of covalent bonding that offers an alternative to the existing qualitative, simple semi-empirical molecular orbital theories.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Ustanove:
Institut "Ruđer Bošković", Zagreb
Citiraj ovu publikaciju:
Časopis indeksira:
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
