---
res:
  bibo_abstract:
  - Protonated formylmetallocenes [M(C5H5)(C5H4-CHOH)]+ (M = Fe, Ru) and their isomers
    have been studied at the BP86 and B3LYP levels of density functional theory. Oxygen-protonated
    isomers are the most stable forms in each case, with a plethora of ring- or metal-protonated
    species at least ca. 14 and 10 kcal/mol higher in energy for M = Fe and Ru, respectively.
    The computed rotational barriers around the C−C bond connecting the cyclopentadienyl
    and protonated formyl moieties, ca. 18 kcal/mol, are indicative of substantial
    conjugation between these moieties. Some of the ring- and iron-protonated species
    are models for possible intermediates in Friedel–Crafts acylation of ferrocene,
    and the computations provide further evidence that exo attack is clearly favored
    over endo attack of the electrophile in this reaction. The structures of the most
    stable mono- and diprotonated formylferrocenes are corroborated by the good agreement
    between GIAO-B3LYP-computed and experimental NMR chemical shifts.@eng
  bibo_authorlist:
  - foaf_Person:
      foaf_givenName: Anđela
      foaf_name: Šarić, Anđela
      foaf_surname: Šarić
      foaf_workInfoHomepage: http://www.librecat.org/personId=bf63d406-f056-11eb-b41d-f263a6566d8b
    orcid: 0000-0002-7854-2139
  - foaf_Person:
      foaf_givenName: Valerije
      foaf_name: Vrček, Valerije
      foaf_surname: Vrček
  - foaf_Person:
      foaf_givenName: Michael
      foaf_name: Bühl, Michael
      foaf_surname: Bühl
  bibo_doi: 10.1021/om700916f
  bibo_issue: '3'
  bibo_volume: 27
  dct_date: 2008^xs_gYear
  dct_isPartOf:
  - http://id.crossref.org/issn/0276-7333
  - http://id.crossref.org/issn/1520-6041
  dct_language: eng
  dct_publisher: American Chemical Society@
  dct_subject:
  - Inorganic Chemistry
  - Organic Chemistry
  - Physical and Theoretical Chemistry
  dct_title: Density functional study of protonated formylmetallocenes@
...