1996
DOI: 10.1021/ja952993k
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Solvent Effects on Molecular and Ionic Spectra. 7. Modeling the Absorption and Electroabsorption Spectra of Pentaammine- ruthenium(II) Pyrazine and Its Conjugate Acid in Water

Abstract: This work brings to a focus a series of papers concerning the modeling of solvent shifts in systems in which specific solute−solvent interactions such as hydrogen bonding occur:  we consider the interpretation of the metal-to-ligand charge-transfer (MLCT) absorption and electroabsorption spectra of Ru2+(NH3)5-pyrazine and its conjugate acid Ru2+(NH3)5-pyrazine-H+ in dilute aqueous solution. The electroabsorption spectra of these complexes (among the first to be observed for inorganic complexes) taken in S. G. … Show more

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Cited by 95 publications
(104 citation statements)
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“…For the INDO͞S CIS calculations, we used the program of ref. 46, and for the ab initio calculations, we used the program Gaussian03 (47). The dipole moments of the FADH Ϫ ground state and of the singlet excited states denoted S 1 , S 2 , and S 3 were calculated using the program of ref.…”
Section: Excited-state Electronic Structure Calculations Fadhmentioning
confidence: 99%
See 1 more Smart Citation
“…For the INDO͞S CIS calculations, we used the program of ref. 46, and for the ab initio calculations, we used the program Gaussian03 (47). The dipole moments of the FADH Ϫ ground state and of the singlet excited states denoted S 1 , S 2 , and S 3 were calculated using the program of ref.…”
Section: Excited-state Electronic Structure Calculations Fadhmentioning
confidence: 99%
“…The dipole moments of the FADH Ϫ ground state and of the singlet excited states denoted S 1 , S 2 , and S 3 were calculated using the program of ref. 46.…”
Section: Excited-state Electronic Structure Calculations Fadhmentioning
confidence: 99%
“…A typical configuration from this cluster is shown in figure 1; enough water molecules are included to ensure that solvent extends to at least 5 Å away from every solute atom. The simulations are performed using the AMBER force field (Weiner et al 1984(Weiner et al , 1986) parameterized through ab initio calculations for the charge distribution of Ru 2C (NH 3 ) 5 pyrazine (Zeng et al 1996), modified to estimate the charge distribution around the Ru 3C end of the Creutz-Taube ion by adding a charge of 0.25e to the metal and 0.15e to each of the ammonia nitrogen atoms. GAUSSIAN-03 (Frisch et al 2003) was used to perform all simulations.…”
Section: Modelling the Solvent Response To Charge-transfer Excitationmentioning
confidence: 99%
“…The Na+ ions were used to vary the total charge of the system so that FADH-is either fully neutralized (total charge 0), or it has an effective charge of −1 (total charge −1). For the INDO/S CIS calculations we used the program of ref [13], and for the ab initio calculations the program Gaussian03 [12].…”
Section: Excited State Electronic Structure Calculationsmentioning
confidence: 99%
“…The electronic-coupling calculations were performed at the INDO/S level with the the program of ref [13] and the Harlem program [14]. Three different computational methodologies were used: the "Green's function" [15], the "energy splitting" [16], and "Generalized Mulliken Hush" (GMH [17]) methods.…”
Section: Tunneling Matrix Element Calculationsmentioning
confidence: 99%