Photophysical properties of [Ru(phen)2(dppz)]2+ intercalated into DNA:: An integrated Car-Parrinello and TDDFT study

被引：108

作者：

Fantacci, S ^{[1
]}

De Angelis, F

Sgamellotti, A

Marrone, A

Re, N

机构：

[1] Univ Perugia, Dipartimento Chim, Ist CNR Sci & Tecnol Mol, I-06213 Perugia, Italy

[2] Univ G dAnnunzio, Fac Farm, I-66100 Chieti, Italy

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2005年 / 127卷 / 41期

关键词：

D O I：

10.1021/ja054368d

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Combined Car-Parrinello and time-dependent DFT calculations performed on [Ru(phen)2dppz]2+ intercalated into an adenine-thymine tetramer reveal a remarkable influence of the base pairs in determining the electronic structure and the character of the excited states involved in the absorption and emission processes. Copyright © 2005 American Chemical Society.

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页码：14144 / 14145

页数：2

相关论文

共 26 条

[1]

[Anonymous], Gaussian 03, Revision C.02 Gaussian, inc., wallingford, ct

[2] On the excited states involved in the luminescent probe [Ru(bpy)2dppz]2+ [J].

Batista, ER ;

Martin, RL .

JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (14) :3128-3133

[3] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[4] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].

CAR, R ;

PARRINELLO, M .

PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474

[5] Resonance Raman probing of the interaction between dipyridophenazine complexes of Ru(II) and DNA [J].

Coates, CG ;

Jacquet, L ;

McGarvey, JJ ;

Bell, SEJ ;

AlObaidi, AHR ;

Kelly, JM .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, 119 (30) :7130-7136

[6] Time-dependent density functional theory for molecules in liquid solutions [J].

Cossi, M ;

Barone, V .

JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (10) :4708-4717

[7] Time-dependent density functional theory study of the absorption spectrum of [Ru(4,4′-COOH-2,2′-bpy)2(NCS)2] in water solution:: influence of the pH [J].

De Angelis, F ;

Fantacci, S ;

Selloni, A .

CHEMICAL PHYSICS LETTERS, 2004, 389 (1-3) :204-208

[8] Failure of time-dependent density functional theory for long-range charge-transfer excited states: The zincbacteriochlorin-bacterlochlorin and bacteriochlorophyll-spheroidene complexes [J].

Dreuw, A ;

Head-Gordon, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (12) :4007-4016

[9] Recognition and reaction of metallointercalators with DNA [J].

Erkkila, KE ;

Odom, DT ;

Barton, JK .

CHEMICAL REVIEWS, 1999, 99 (09) :2777-2795

[10] Absorption spectrum and solvatochromism of the [Ru(4,4′-COOH-2,2′-bPY)2(NCS)2] molecular dye by time dependent density functional theory [J].

Fantacci, S ;

De Angelis, F ;

Selloni, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125 (14) :4381-4387