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Pregled bibliografske jedinice broj: 830627

Insights on the Auxochromic Properties of Guanidinium Group


Antol, Ivana; Glasovac, Zoran; Margetić, Davor; Crespo-Otero, Rachel; Barbatti, Mario
Insights on the Auxochromic Properties of Guanidinium Group // The Journal of Physical Chemistry Part A, 120 (2016), 36; 7088-7100 doi:10.1021/acs.jpca.6b05180 (međunarodna recenzija, članak, znanstveni)


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Naslov
Insights on the Auxochromic Properties of Guanidinium Group

Autori
Antol, Ivana ; Glasovac, Zoran ; Margetić, Davor ; Crespo-Otero, Rachel ; Barbatti, Mario

Izvornik
The Journal of Physical Chemistry Part A (1089-5639) 120 (2016), 36; 7088-7100

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

Ključne riječi
time dependent density functional theory ; guanidinium functional group ; UV/vis spectroscopy ; protonation ; anion complexation ; hydrogen bonds

Sažetak
UV/Vis spectra of phenylguanidine (PHGU) in the gas phase and in acetonitrile have been simulated by TD-DFT calculations. Several DFT hybrid and long-range corrected functionals were tested with respect to CASPT2 gas phase calculations. Solvent effects were considered using polarizable continuum model (PCM) and compared with the measured data in acetonitrile. Comparison with isoelectronic phenyl urea and related phenyltiourea was done as well. The PBE0 and long-range corrected CAM- B3LYP functionals were selected to investigate the effect of protonation on the excitation energies and absorption intensities of PHGU and several guanidine derivatives with different aromatic chromophoric groups (naphthyl, anthracenyl, quinolinyl, anthraquinonyl and coumarinyl). Also, the effect of complexation and specific interactions through hydrogen bonds with different anions was examined. It was shown that the protonation of guanidine subunit shifts the low energy absorption bands toward higher energies (hypsochromic shift). The shift is reduced upon complexation with anions. In phenylguanidine salts, max are correlated to the anion basicity and strength of H-bonding. The observed changes diminish upon increase of chromophoric size (naphthyl, anthracenyl). Theoretical predictions of UV/Vis spectra correlate well with experimentally measured spectra of selected guanidine derivatives and their salts.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekti:
HRZZ-IP-2013-11-9310 - Nekovalentne interakcije u dizajnu novih fotoosjetljivih molekula (NoncoPhoto) (Margetić, Davor, HRZZ - 2013-11) ( POIROT)

Ustanove:
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Davor Margetić (autor)

Avatar Url Ivana Antol (autor)

Avatar Url Zoran Glasovac (autor)

Poveznice na cjeloviti tekst rada:

doi pubs.acs.org

Citiraj ovu publikaciju:

Antol, Ivana; Glasovac, Zoran; Margetić, Davor; Crespo-Otero, Rachel; Barbatti, Mario
Insights on the Auxochromic Properties of Guanidinium Group // The Journal of Physical Chemistry Part A, 120 (2016), 36; 7088-7100 doi:10.1021/acs.jpca.6b05180 (međunarodna recenzija, članak, znanstveni)
Antol, I., Glasovac, Z., Margetić, D., Crespo-Otero, R. & Barbatti, M. (2016) Insights on the Auxochromic Properties of Guanidinium Group. The Journal of Physical Chemistry Part A, 120 (36), 7088-7100 doi:10.1021/acs.jpca.6b05180.
@article{article, author = {Antol, Ivana and Glasovac, Zoran and Margeti\'{c}, Davor and Crespo-Otero, Rachel and Barbatti, Mario}, year = {2016}, pages = {7088-7100}, DOI = {10.1021/acs.jpca.6b05180}, keywords = {time dependent density functional theory, guanidinium functional group, UV/vis spectroscopy, protonation, anion complexation, hydrogen bonds}, journal = {The Journal of Physical Chemistry Part A}, doi = {10.1021/acs.jpca.6b05180}, volume = {120}, number = {36}, issn = {1089-5639}, title = {Insights on the Auxochromic Properties of Guanidinium Group}, keyword = {time dependent density functional theory, guanidinium functional group, UV/vis spectroscopy, protonation, anion complexation, hydrogen bonds} }
@article{article, author = {Antol, Ivana and Glasovac, Zoran and Margeti\'{c}, Davor and Crespo-Otero, Rachel and Barbatti, Mario}, year = {2016}, pages = {7088-7100}, DOI = {10.1021/acs.jpca.6b05180}, keywords = {time dependent density functional theory, guanidinium functional group, UV/vis spectroscopy, protonation, anion complexation, hydrogen bonds}, journal = {The Journal of Physical Chemistry Part A}, doi = {10.1021/acs.jpca.6b05180}, volume = {120}, number = {36}, issn = {1089-5639}, title = {Insights on the Auxochromic Properties of Guanidinium Group}, keyword = {time dependent density functional theory, guanidinium functional group, UV/vis spectroscopy, protonation, anion complexation, hydrogen bonds} }

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
  • MEDLINE


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