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

Napredna pretraga

Pregled bibliografske jedinice broj: 16956

RHF conformational analysis of the auxin phytohormones n-ethyl-indole-3-acetic acid (n=4, 5, 6).


Ramek, Michael; Tomić, Sanja
RHF conformational analysis of the auxin phytohormones n-ethyl-indole-3-acetic acid (n=4, 5, 6). // International journal of quantum chemistry, 70 (1998), 6; 1169-1175 (međunarodna recenzija, članak, znanstveni)


CROSBI ID: 16956 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
RHF conformational analysis of the auxin phytohormones n-ethyl-indole-3-acetic acid (n=4, 5, 6).

Autori
Ramek, Michael ; Tomić, Sanja

Izvornik
International journal of quantum chemistry (0020-7608) 70 (1998), 6; 1169-1175

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

Ključne riječi
Ab inito; conformational search; n-ethyl-indole-3-acetic acid

Sažetak
Each of the potential energy surfaces of 4-, 5-, and 6-ethylindole-3-acetic acid (Et-IAA) contains four symmetry unique energy minima. The global minima are always characterized by an out-of-plane orientation of the ethyl group. The acetic acide side chain, however, is coplanar with the indole nucleus in 5- and 6-Et-IAA, whereas it is tilted in 4-Et-IAA. In the latter case, the two side chains point towards opposite sides of the indole nucleus ; as a consequence of this conformation, a weak hydrogen bond C-H&middot ; &middot ; &middot ; O=C is formed between the methylene group of the ethyl side chain and the carbonyl oxygen atom, with a hydrogen bond distance of 2.552 &Aring ; and a bond order of 0.021. Comparison with the results obtained earlier for unsubstituted IAA shows that ethylation in position 5 or 6 introduces only minor changes of the PES. Also, the reaction paths related to the acetic acid side chain are basically identical. The same has been found for 5- and 6-Cl-IAA. In the case of 4-Et-IAA, the deviations from unsubstituted IAA are much larger. Interestingly, the qualitative picture, which emerges from the PES of 4-Cl-IAA, IAA, and 4-Et-IAA, is well in accord with the measured biological data

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekt / tema
00980608 - 00980608 (, )

Ustanove
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Sanja Tomić (autor)

Citiraj ovu publikaciju

Ramek, Michael; Tomić, Sanja
RHF conformational analysis of the auxin phytohormones n-ethyl-indole-3-acetic acid (n=4, 5, 6). // International journal of quantum chemistry, 70 (1998), 6; 1169-1175 (međunarodna recenzija, članak, znanstveni)
Ramek, M. & Tomić, S. (1998) RHF conformational analysis of the auxin phytohormones n-ethyl-indole-3-acetic acid (n=4, 5, 6).. International journal of quantum chemistry, 70 (6), 1169-1175.
@article{article, year = {1998}, pages = {1169-1175}, keywords = {Ab inito, conformational search, n-ethyl-indole-3-acetic acid}, journal = {International journal of quantum chemistry}, volume = {70}, number = {6}, issn = {0020-7608}, title = {RHF conformational analysis of the auxin phytohormones n-ethyl-indole-3-acetic acid (n=4, 5, 6).}, keyword = {Ab inito, conformational search, n-ethyl-indole-3-acetic acid} }

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





Contrast
Increase Font
Decrease Font
Dyslexic Font