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Pregled bibliografske jedinice broj: 1091121

Vibrationally resolved valence and core photoionization and photoexcitation spectra of an electron-deficient trivalent boron compound: the case of catecholborane


Ljubić, Ivan; Cvitaš, Marko Tomislav; Grazioli, Cesare; Coreno, Marcello; Kazazić, Saša; Novak, Igor
Vibrationally resolved valence and core photoionization and photoexcitation spectra of an electron-deficient trivalent boron compound: the case of catecholborane // PCCP. Physical chemistry chemical physics, 22 (2020), 25396-25407 doi:10.1039/D0CP04822D (međunarodna recenzija, članak, znanstveni)


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Naslov
Vibrationally resolved valence and core photoionization and photoexcitation spectra of an electron-deficient trivalent boron compound: the case of catecholborane

Autori
Ljubić, Ivan ; Cvitaš, Marko Tomislav ; Grazioli, Cesare ; Coreno, Marcello ; Kazazić, Saša ; Novak, Igor

Izvornik
PCCP. Physical chemistry chemical physics (1463-9076) 22 (2020); 25396-25407

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

Ključne riječi
VUV-PES spectra ; XPS spectra ; NEXAFS spectra ; Vibrationally Resolved Spectra ; DFT ; TDDFT ; Trivalent Boron ; Catecholborane

Sažetak
Compounds containing trivalent boron (TB) as the electron-deficient site(s) find numerous practical uses ranging from Lewis bases in organic synthesis to high-tech industry, with a number of novel applications anticipated. We present an experimental and theoretical study of the gas-phase valence photoionization (VUV-PES), core photoionization (XPS) and photoexcitation (NEXAFS) spectra of a representative TB compound catecholborane (CB). For modelling and assigning the spectra we used the ΔDFT and restricted single excitation space TD-DFT methods for the XPS and NEXAFS, and OVGF and EOM-CCSD for the VUV-PES. The vibrationally resolved structure was computed in the Franck–Condon (FC) and Herzberg– Teller (FCHT) approximations generally resulting in a good agreement with the observed spectral features. For the prediction of core-electron binding energies (CEBEs) several density functionals were tested. The best performance overall was furnished by ωB97X-D suggesting that including the dispersion correction is beneficial. The FCHT vibronic intensities are in clear discrepancy with the B 1s NEXAFS spectrum if the harmonic approximation is used for the B–H wagging mode both in the ground and in the first core-excited state. Instead, a much better agreement is obtained if the excited state potential is approximated to a symmetric double- well. The observed vibronic pattern could be a general fingerprint of the presence of TB centre(s), specifically, the transfer of the (core) density to the vacant boron p-orbital in the excited state.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekti:
IP-2014-09-7540 - Novo poglavlje u procesima prijenosa naboja u vodenim otopinama (CTPAMR) (Ljubić, Ivan, HRZZ - 2014-09) ( CroRIS)

Ustanove:
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Igor Novak (autor)

Avatar Url Saša Kazazić (autor)

Avatar Url Ivan Ljubić (autor)

Avatar Url Marko Tomislav Cvitaš (autor)

Poveznice na cjeloviti tekst rada:

doi pubs.rsc.org

Citiraj ovu publikaciju:

Ljubić, Ivan; Cvitaš, Marko Tomislav; Grazioli, Cesare; Coreno, Marcello; Kazazić, Saša; Novak, Igor
Vibrationally resolved valence and core photoionization and photoexcitation spectra of an electron-deficient trivalent boron compound: the case of catecholborane // PCCP. Physical chemistry chemical physics, 22 (2020), 25396-25407 doi:10.1039/D0CP04822D (međunarodna recenzija, članak, znanstveni)
Ljubić, I., Cvitaš, M., Grazioli, C., Coreno, M., Kazazić, S. & Novak, I. (2020) Vibrationally resolved valence and core photoionization and photoexcitation spectra of an electron-deficient trivalent boron compound: the case of catecholborane. PCCP. Physical chemistry chemical physics, 22, 25396-25407 doi:10.1039/D0CP04822D.
@article{article, author = {Ljubi\'{c}, Ivan and Cvita\v{s}, Marko Tomislav and Grazioli, Cesare and Coreno, Marcello and Kazazi\'{c}, Sa\v{s}a and Novak, Igor}, year = {2020}, pages = {25396-25407}, DOI = {10.1039/D0CP04822D}, keywords = {VUV-PES spectra, XPS spectra, NEXAFS spectra, Vibrationally Resolved Spectra, DFT, TDDFT, Trivalent Boron, Catecholborane}, journal = {PCCP. Physical chemistry chemical physics}, doi = {10.1039/D0CP04822D}, volume = {22}, issn = {1463-9076}, title = {Vibrationally resolved valence and core photoionization and photoexcitation spectra of an electron-deficient trivalent boron compound: the case of catecholborane}, keyword = {VUV-PES spectra, XPS spectra, NEXAFS spectra, Vibrationally Resolved Spectra, DFT, TDDFT, Trivalent Boron, Catecholborane} }
@article{article, author = {Ljubi\'{c}, Ivan and Cvita\v{s}, Marko Tomislav and Grazioli, Cesare and Coreno, Marcello and Kazazi\'{c}, Sa\v{s}a and Novak, Igor}, year = {2020}, pages = {25396-25407}, DOI = {10.1039/D0CP04822D}, keywords = {VUV-PES spectra, XPS spectra, NEXAFS spectra, Vibrationally Resolved Spectra, DFT, TDDFT, Trivalent Boron, Catecholborane}, journal = {PCCP. Physical chemistry chemical physics}, doi = {10.1039/D0CP04822D}, volume = {22}, issn = {1463-9076}, title = {Vibrationally resolved valence and core photoionization and photoexcitation spectra of an electron-deficient trivalent boron compound: the case of catecholborane}, keyword = {VUV-PES spectra, XPS spectra, NEXAFS spectra, Vibrationally Resolved Spectra, DFT, TDDFT, Trivalent Boron, Catecholborane} }

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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