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Pregled bibliografske jedinice broj: 16947

Ab Initio RHF investigation of mono- and dihalogenated indole-3-acetic acid (IAA) phytohormones.


Ramek, Michael; Tomić, Sanja
Ab Initio RHF investigation of mono- and dihalogenated indole-3-acetic acid (IAA) phytohormones. // Theochem : journal of molecular structure, 454 (1998), 167-173 (međunarodna recenzija, članak, znanstveni)


Naslov
Ab Initio RHF investigation of mono- and dihalogenated indole-3-acetic acid (IAA) phytohormones.

Autori
Ramek, Michael ; Tomić, Sanja

Izvornik
Theochem : journal of molecular structure (0166-1280) 454 (1998); 167-173

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

Ključne riječi
Auxin; halogenated indole-3-acetic acid; Ab inito; conformational serach

Sažetak
The potential energy surfaces of 5-Cl-IAA, 6-Cl-IAA, 7-Cl-IAA, and 5,6-Cl2-IAA show a high similarity with that of unsubstituted IAA: the positions of the local minima are almost identical with differences of the torsion angle values within a few degrees, and the same is true for the transition states and the reaction paths. Furthermore the relative energy of corresponding stationary points is within a range of 1 kJ/mol, except for the increased energy gap between the global minimum (which is displayed above) and the respective minimum of second lowest energy, if a chlorine atom is substituted in position 5. In unsubstituted IAA, 6-Cl-IAA, and 7-Cl-IAA this energy gap is below 0.7 kJ/mol, whereas in 5-Cl-IAA and 5,6-Cl2-IAA it is more than 1.9 kJ/mol.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekt / tema
00980608

Ustanove
Institut "Ruđer Bošković", Zagreb

Autor s matičnim brojem:
Sanja Tomić, (113604)

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