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trans-cis Photoisomerization of the styrylpyridine Ligand in [Re(CO)3(2,2'-bipyridine)(t-4-styrylpyridine)]+: role of the metal-to-ligand charge-transfer excited states.
Bossert J, Daniel C. Bossert J, et al. Among authors: daniel c. Chemistry. 2006 Jun 14;12(18):4835-43. doi: 10.1002/chem.200501082. Chemistry. 2006. PMID: 16642521
The trans-cis isomerization of the styrylpyridine carbon-carbon double bond induced by visible light irradiation in fac-[Re(CO)(3)(bpy)(stpy)](+) (bpy = 2,2'-bipyridine; stpy = t-4-styrylpyridine) has been investigated by means of quantum-chemical methods. ...On the basis …
The trans-cis isomerization of the styrylpyridine carbon-carbon double bond induced by visible light irradiation in fac-[Re(CO)(3)(bp …
Substituent effects on the photophysical properties of 2,9-substituted phenanthroline copper(I) complexes: a theoretical investigation.
Gourlaouen C, Hamano A, Takano K, Daniel C. Gourlaouen C, et al. Among authors: daniel c. Chemphyschem. 2021 Mar 3;22(5):509-515. doi: 10.1002/cphc.202000868. Epub 2021 Feb 2. Chemphyschem. 2021. PMID: 33241892
The T(1) and S(1) energy profiles, which connect the degenerate minima induced by ligand flattening and Cu-N bond symmetry breaking when exciting the molecule are calculated as well as transition state (TS) structures and related energy barriers. ...
The T(1) and S(1) energy profiles, which connect the degenerate minima induced by ligand flattening and Cu-N bond symmetry breaking w …
A coupled cluster study of the electronic spectroscopy and photochemistry of Cr(CO)6.
Villaume S, Strich A, Daniel C, Perera SA, Bartlett RJ. Villaume S, et al. Among authors: daniel c. Phys Chem Chem Phys. 2007 Dec 14;9(46):6115-22. doi: 10.1039/b709050a. Epub 2007 Oct 11. Phys Chem Chem Phys. 2007. PMID: 18167586
The one-dimensional potential energy curves associated to the low-lying singlet MLCT and MC states as a function of the chromium axial carbonyl bond distance q(a) = [Cr-CO(axial)] show that an avoided crossing exists between the a (1)T(1g) (MC) and a (1)T(1u) (MLCT) states …
The one-dimensional potential energy curves associated to the low-lying singlet MLCT and MC states as a function of the chromium axial carbo …
Spin-orbit effects in square-planar Pt(II) complexes with bidentate and terdentate ligands: theoretical absorption/emission spectroscopy.
Gourlaouen C, Daniel C. Gourlaouen C, et al. Among authors: daniel c. Dalton Trans. 2014 Dec 21;43(47):17806-19. doi: 10.1039/c4dt01822b. Dalton Trans. 2014. PMID: 25135755
It is shown that the structures remain nearly planar in the low-lying singlet and triplet excited states of charge transfer character, metal-to-ligand (MLCT) or halide (Cl) to ligand (XLCT) whereas a significant distortion corresponding to the out-of-plane-bending of the Pt-Cl …
It is shown that the structures remain nearly planar in the low-lying singlet and triplet excited states of charge transfer character, metal …
Electronic and Photophysical Properties of [Re (L)(CO)3(phen)](+) and [Ru(L)2(bpy)2](2+) (L = imidazole), Building Units for Long-Range Electron Transfer in Modified Blue Copper Proteins.
Fumanal M, Daniel C. Fumanal M, et al. Among authors: daniel c. J Phys Chem A. 2016 Sep 8;120(35):6934-43. doi: 10.1021/acs.jpca.6b06438. Epub 2016 Aug 25. J Phys Chem A. 2016. PMID: 27504895
The minimum corresponding to the (3)MC spin density shows a significant structural rearrangement with an increase of the Ru-N bond distance of 0.33 A and a closure of the N-Ru-N bond angle of 20 inducing a large distortion of the octahedral motif. ...
The minimum corresponding to the (3)MC spin density shows a significant structural rearrangement with an increase of the Ru-N bond di …
Photochemistry of CH3Mn(CO)5: a multiconfigurational ab initio study.
González L, Daniel C. González L, et al. Among authors: daniel c. J Comput Chem. 2006 Nov 30;27(15):1781-6. doi: 10.1002/jcc.20483. J Comput Chem. 2006. PMID: 16917860
The upper part of the spectrum is overcrowded between 264 and 206 nm and dominated by a high density of Metal-to-Ligand-Charge-Transfer (MLCT) states corresponding mainly to 3d(Mn) --> pi*(CO) excitations. A non-negligible contribution of Metal-to-sigma-Bond-Charge-Tran …
The upper part of the spectrum is overcrowded between 264 and 206 nm and dominated by a high density of Metal-to-Ligand-Charge-Transfer (MLC …
Photodissociation and electronic spectroscopy of [Re(H)(CO)(3)(H-dab)] (H-dab=1,4-diaza-1,3-butadiene): quantum wavepacket dynamics based on ab initio potentials.
Bruand-Cote I, Daniel C. Bruand-Cote I, et al. Among authors: daniel c. Chemistry. 2002 Mar 15;8(6):1361-71. doi: 10.1002/1521-3765(20020315)8:6<1361::aid-chem1361>3.0.co;2-e. Chemistry. 2002. PMID: 11921219
The second band calculated in the UV energy domain was assigned to the d(1)A' (sigma(Mn-H)-->pi*(dab)) state corresponding to a sigma-bond-to-ligand charge-transfer (SBLCT) state. The photodissociation dynamics of the low-lying (1)MLCT and (3)SBLCT states following irra …
The second band calculated in the UV energy domain was assigned to the d(1)A' (sigma(Mn-H)-->pi*(dab)) state corresponding to a sigma- …
Influence of the halogen ligand on the near-UV-visible spectrum of [Ru(X)(Me)(CO)2(alpha-diimine)] (X = Cl, I; alpha-diimine = Me-DAB, iPr-DAB; DAB = 1,4-diaza-1,3-butadiene): an ab initio and TD-DFT analysis.
Zális S, Amor NB, Daniel C. Zális S, et al. Among authors: daniel c. Inorg Chem. 2004 Dec 13;43(25):7978-85. doi: 10.1021/ic049464e. Inorg Chem. 2004. PMID: 15578835
Convergence of the calculated transition energies for the low-lying metal-to-ligand charge-transfer (MLCT), X-to-ligand charge-transfer (XLCT, X halide ligand), or sigma-bond-to-ligand charge-transfer (SBLCT) to experimental values is analyzed for both methods. ...
Convergence of the calculated transition energies for the low-lying metal-to-ligand charge-transfer (MLCT), X-to-ligand charge-transfer (XLC …
UV-visible absorption spectra of [Ru(E)(E')(CO)(2)(iPr-DAB)] (E = E' = SnPh(3) or Cl; E = SnPh(3) or Cl, E' = CH(3); iPr-DAB = N,N'-Di-isopropyl-1,4-diaza-1,3-butadiene): combination of CASSCF/CASPT2 and TD-DFT calculations.
Turki M, Daniel C, Zális S, Vlcek A Jr, van Slageren J, Stufkens DJ. Turki M, et al. Among authors: daniel c. J Am Chem Soc. 2001 Nov 21;123(46):11431-40. doi: 10.1021/ja010782b. J Am Chem Soc. 2001. PMID: 11707120
The lowest-energy part of the spectrum (visible absorption) originates in electronic transitions that correspond to excitations from the axial E-Ru-E' sigma(2) orbital into the low-lying pi(DAB) orbital (sigma-bond-to-ligand charge transfer, SBLCT, transitions), while the …
The lowest-energy part of the spectrum (visible absorption) originates in electronic transitions that correspond to excitations from the axi …
Photoactivity and UV absorption spectroscopy of RCo(CO)4 (R = H, CH3) organometallic complexes.
Ambrosek D, Villaume S, Daniel C, Gonzalez L. Ambrosek D, et al. Among authors: daniel c. J Phys Chem A. 2007 Jun 7;111(22):4737-42. doi: 10.1021/jp0704259. Epub 2007 May 15. J Phys Chem A. 2007. PMID: 17500544
Three photoactive states have been determined in both molecules, namely the singlet metal-to-sigma-bond-charge-transfer (MSBCT) states (a(1)E and b(1)E), simultaneously dissociative for both the homolysis of CO and the R-Co bond, and the (3)A1 (sigma(Co-R) --> si …
Three photoactive states have been determined in both molecules, namely the singlet metal-to-sigma-bond-charge-transfer (MSBCT) state …