Accurate yet feasible computations of resonance Raman spectra for metal complexes in solution: [Ru(bpy)3]2+ as a case study

被引：18

作者：

Baiardi, Alberto ^{[1
]}

Latouche, Camille ^{[1
]}

Bloino, Julien ^{[1
,2
]}

Barone, Vincenzo ^{[1
]}

机构：

[1] Scuola Normale Super Pisa, I-56126 Pisa, Italy

[2] UOS Pisa, Ist Chim Composti OrganoMet ICCOM, CNR, I-56124 Pisa, Italy

来源：

DALTON TRANSACTIONS | 2014年 / 43卷 / 47期

基金：

欧洲研究理事会;

关键词：

EFFECTIVE CORE POTENTIALS; POLARIZABLE CONTINUUM MODEL; CHARGE-TRANSFER TRANSITIONS; MOLECULAR CALCULATIONS; ELECTRON-TRANSFER; ABSORPTION-SPECTRA; EMISSION-SPECTRA; 2FE-2S CLUSTER; GROUND-STATE; SPECTROSCOPY;

D O I：

10.1039/c4dt02151g

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Herein we present a new and promising approach for the high-resolution modeling of vibrational resonance Raman spectra of metal complexes in solution. The model explicitly includes Duschinsky couplings, solvent effects, and anharmonic corrections in a computational tool able to treat large molecular systems containing transition metals.

引用

页码：17610 / 17614

页数：5

共 50 条

[1] DFT calculations of the structures and vibrational spectra of the [Fe(bpy)3]2+ and [Ru(bpy)3]2+ complexes
Alexander, Bruce D.
Dines, Trevor J.
Longhurst, Rayne W.
CHEMICAL PHYSICS, 2008, 352 (1-3) : 19 - 27
[2] NONLUMINESCENT MIXED COMPLEXES OF [RU(BPY)3]2+ AND ANIONIC METAL-COMPLEXES
RAMARAJ, R
KIRA, A
KANEKO, M
INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, 1991, 30 (11): : 992 - 993
[3] Electrochemistry and spectroscopy of substituted [Ru(phen)3]2+ and [Ru(bpy)3]2+ complexes
van der Westhuizen, Deidre
von Eschwege, Karel G.
Conradie, Jeanet
ELECTROCHIMICA ACTA, 2019, 320
[4] ELECTRON-SPIN-RESONANCE OF THE REDUCTION PRODUCTS OF [FE(BPY)3]2+ AND [RU(BPY)3]2+
MOTTEN, AG
HANCK, K
DEARMOND, MK
CHEMICAL PHYSICS LETTERS, 1981, 79 (03) : 541 - 546
[5] RESONANCE RAMAN INVESTIGATION OF THE PHOTO-REDUCTION OF METHYLVIOLOGEN WITH RU(BPY)3(2+) AND PROFLAVINE AS SENSITIZERS
FORSTER, M
HESTER, RE
CHEMICAL PHYSICS LETTERS, 1982, 85 (03) : 287 - 292
[6] Electronically excited states of [Ru(NH3)4bpy]2+ and [Ru(NH3)2(bpy)2]2+ complexes
Ivanova, NV
Sizov, VV
Nikolskii, AB
Panin, AI
JOURNAL OF STRUCTURAL CHEMISTRY, 1999, 40 (04) : 620 - 623
[7] Electronically excited states of [Ru(NH3)4bpy]2+ and [Ru(NH3)2(bpy)2]2+ complexes
N. V. Ivanova
V. V. Sizov
A. B. Nikolskii
A. I. Panin
Journal of Structural Chemistry, 1999, 40 : 620 - 623
[8] RESONANCE RAMAN-SPECTRA OF THE REACTION INTERMEDIATES [RUIII(BPY2)(BPY-.)]2+ AND [METHYLVIOLOGEN]+.
HESTER, RE
FORSTER, M
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1981, 182 (AUG): : 175 - PHYS
[9] WAVE-GUIDE SURFACE-ENHANCED RESONANCE RAMAN-SPECTROSCOPY OF RU(BPY)(3)(2+)
ELLAHI, SB
HESTER, RE
ANALYTICAL CHEMISTRY, 1995, 67 (01) : 108 - 113
[10] STUDY ON SYNTHESIS OF THE RU(II)-FE(II) BINUCLEAR COMPLEXES AND THEIR QUENCHING LUMINESCENCE OF [RU(BPY)(3)](2+)
DUAN, CY
SHEN, XQ
ZHU, LG
XIA, XB
YOU, XZ
ACTA CHIMICA SINICA, 1993, 51 (12) : 1157 - 1163

← 1 2 3 4 5 →