Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra
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Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (394 views)

Santoro F, Improta R, Fahleson T, Kauczor J, Norman P, Coriani S

J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2014 Jun 5; 5(11): 1806-1811.

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Paper type: Journal Article,

Impact factor: 7.458, 5-year impact factor: 7.536

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84902075875&partnerID=40&md5=66826b56424b94b8aef5f5b1de95dba0

Keywords: Complex Polarization Propagator, Dna Bases, Hidden Transitions, Magnetic Circular Dichroism, Photostability, Solvent Effect, Continuum Mechanics, Density Functional Theory, Spectroscopy, Photo-Stability, Positive Ions,

Affiliations:
*** IBB - CNR ***

Istituto di Chimica Dei Composti Organometallici (ICCOM-CNR), Area della Ricerca Del CNR, via Moruzzi 1, I-56124 Pisa, Italy
Istituto di Biostrutture e Bioimmagini-CNR, Via Mezzocannone 6, I-80134 Napoli, Italy
Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping, Sweden
Dipartimento di Scienze Chimiche e Farmaceutiche, Università Degli Studi di Trieste, via L. Giorgieri 1, I-34127 Trieste, Italy


References:
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Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra

The relative position of La and Lb ππ* electronic states in purine nucleobases is a much debated topic, since it can strongly affect our understanding of their photoexcited dynamics. To assess this point, we calculated the absorption and magnetic circular dichroism (MCD) spectra of adenine, guanine, and their nucleosides in gas-phase and aqueous solution, exploiting recent developments in MCD computational technology within time-dependent density functional theory. MCD spectroscopy allows us to resolve the intense S0 La transition from the weak S 0Lb transition. The spectra obtained in water solution, by using B3LYP and CAM-B3LYP functionals and describing solvent effect by cluster models and by the polarizable continuum model (PCM), are in very good agreement with the experimental counterparts, thus providing direct and unambiguous evidence that the energy ordering predicted by TD-DFT, La < L b, is the correct one. © 2014 American Chemical Society.
Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra

▼    Study of the interaction between UV light and nucleic acids: elucidating the molecular mechanisms responsible of the genetic stability and of the oxidative damaging processes by using computational methods
Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra

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Martinez-fernandez L, Gustavsson T, Diederichsen U, Improta R
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Martinez-fernandez L, Prampolini G, Cerezo J, Liu Y, Santoro F, Improta R
* Solvent effect on the energetics of proton coupled electron transfer in guanine-cytosine pair in chloroform by mixed explicit and implicit solvation models (155 views)
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Martinez-fernandez L, Fahleson T, Norman P, Santoro F, Coriani S, Improta R
* Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution (726 views)
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Muñoz-Losa A, Markovitsi D, Improta R
* A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases (278 views)
Chem Phys Lett (ISSN: 0009-2614), 2015; 634: 20-24.
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Fahleson T, Kauczor J, Norman P, Santoro F, Improta R, Coriani S
* TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids (601 views)
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Improta R
* Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study (390 views)
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Dargiewicz M, Biczysko M, Improta R, Barone V
* Solvent effects on electron-driven proton-transfer processes: Adenine-thymine base pairs (572 views)
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Gustavsson T, Improta R, Markovitsi D
DNA/RNA: Building blocks of life under UV irradiation (367 views)
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Improta R, Barone V, Lami A, Santoro F
* Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile (316 views)
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Gustavsson T, Bányász A, Sarkar N, Markovitsi D, Improta R
* Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O (352 views)
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Gustavsson T, Banyasz A, Sarkar N, Markovitsi D, Improta R
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Barone V, Improta R, Morelli G, Santoro F
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Gustavsson T, Sarkar N, Banyasz A, Markovitsi D, Improta R
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Ronga L, Langella E, Palladino P, Marasco D, Tizzano B, Saviano M, Pedone C, Improta R, Ruvo M
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Impact Factor: 3.354
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Santoro F, Barone V, Gustavsson T, Improta R
* Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water (1001 views)
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Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Barone V, Improta R
* Solvent effect on the singlet excited-state dynamics of 5-fluorouracil in acetonitrile as compared with water (354 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jul 6; 110(26): 12843-12847.
Impact Factor: 4.115
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Improta R, Barone V
* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (422 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.
Impact Factor: 6.903
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Langella E, Rega N, Improta R, Crescenzi O, Barone V
* Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (416 views)
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Impact Factor: 2.931
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19 Records (19 excluding Abstracts).
Total impact factor: 72.154 (72.154 excluding Abstracts).
Total 5 year impact factor: 81.548 (81.548 excluding Abstracts).

Last modified by Marco Comerci on Sunday 12 July 2020, 13:14:51
394 views. Last view on Thursday 12 September 2024, 13:00:53