Anharmonicity Effects in IR Spectra of [Re(X)(CO)(3)(alpha-diimine)] (alpha-diimine=2,2 '-bipyridine or pyridylimidazo[1,5-a]pyridine; X = Cl or NCS) Complexes in Ground and Excited Electronic States

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F15%3A00452682" target="_blank" >RIV/61388955:_____/15:00452682 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/acs.jpca.5b07585" target="_blank" >http://dx.doi.org/10.1021/acs.jpca.5b07585</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpca.5b07585" target="_blank" >10.1021/acs.jpca.5b07585</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Anharmonicity Effects in IR Spectra of [Re(X)(CO)(3)(alpha-diimine)] (alpha-diimine=2,2 '-bipyridine or pyridylimidazo[1,5-a]pyridine; X = Cl or NCS) Complexes in Ground and Excited Electronic States

Popis výsledku v původním jazyce

Infrared spectra of [Re(X)(CO)(3)(alpha-diimine)] (alpha-diimine = 2,2'-bipyridine, X = Cl, NCS, or pyridylimidazo [1,5-a]pyridine, X = Cl) in the ground and the lowest triplet electronic states were calculated by a global hybrid density functional goingbeyond the harmonic level by means of second-order vibrational perturbation theory (VPT2) and including bulk solvent effects by the polarizable continuum model (PCM). The full-dimensionality (FD) VPT2 is compared with the reduced-dimensionality (RD) model, where only selected vibrational modes are calculated anharmonically. The simulated difference IR spectra (excited state minus ground state) in the nu(CO) region closely match experimental time-resolved infrared (TRIR) spectra. Very good agreement wasalso obtained for ground-state spectra in the fingerprint region. In comparison with the harmonic simulated spectra, the calculated anharmonic frequencies are closer to experimental values and do not require scaling when the B3LYP functi

Název v anglickém jazyce

Anharmonicity Effects in IR Spectra of [Re(X)(CO)(3)(alpha-diimine)] (alpha-diimine=2,2 '-bipyridine or pyridylimidazo[1,5-a]pyridine; X = Cl or NCS) Complexes in Ground and Excited Electronic States

Popis výsledku anglicky

Infrared spectra of [Re(X)(CO)(3)(alpha-diimine)] (alpha-diimine = 2,2'-bipyridine, X = Cl, NCS, or pyridylimidazo [1,5-a]pyridine, X = Cl) in the ground and the lowest triplet electronic states were calculated by a global hybrid density functional goingbeyond the harmonic level by means of second-order vibrational perturbation theory (VPT2) and including bulk solvent effects by the polarizable continuum model (PCM). The full-dimensionality (FD) VPT2 is compared with the reduced-dimensionality (RD) model, where only selected vibrational modes are calculated anharmonically. The simulated difference IR spectra (excited state minus ground state) in the nu(CO) region closely match experimental time-resolved infrared (TRIR) spectra. Very good agreement wasalso obtained for ground-state spectra in the fingerprint region. In comparison with the harmonic simulated spectra, the calculated anharmonic frequencies are closer to experimental values and do not require scaling when the B3LYP functi

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

<a href="/cs/project/LD14129" target="_blank" >LD14129: Struktura a dynamika excitovaných a redoxních stavů fotokatalytických komplexů</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

—

Svazek periodika

119

Číslo periodika v rámci svazku

40

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

10137-10146

Kód UT WoS článku

000362701800003

EID výsledku v databázi Scopus

2-s2.0-84943638021