Adenine deactivation in DNA resolved at the CASPT2//CASSCF/AMBER level
Literature Information
Irene Conti, Piero Altoè, Marco Stenta, Marco Garavelli
We have employed hybrid CASPT2//CASSCF/AMBER calculations to map the 1La(1ππ*) deactivation path of a single quantum mechanical adenine in a d(A)10·d(T)10 double strand in water that is treated at the molecular mechanics level. We find that (a) the La relaxation route is flatter in DNA than in vacuo and (b) the La relaxation energy in DNA is much larger than the stabilization energy of the corresponding La excimer. An intra-monomer relaxation process is found to be compatible with the multiexponential decay recorded in DNA, possibly including the longer (>100 ps) lifetime component.
Related Literature
Coordination of pertechnetate [TcO4]− to actinides
Mark J. Sarsfield, Andrew D. Sutton, Iain May, Gordon H. John, Clint Sharrad, Madeleine Helliwell
DOI: 10.1039/B404424J
Crystal engineering of urea α-network via I⋯O2N synthon and design of SHG active crystal N-4-iodophenyl-N′-4′-nitrophenylurea
Sumod George, Ashwini Nangia, Chi-Keung Lam, Thomas C. W. Mak, Jean-François Nicoud
DOI: 10.1039/B402050B
First example of the chemical, oxidative cleavage of the C–P bond in aminophosphonate chemistry. The oxidation of 1-amino-1-(3,4-dihydroxyphenyl)methylphosphonic acid by NaIO4
Marcin Drąg, Adam Jezierski, Pawel Kafarski
DOI: 10.1039/B401633E
A new (63)·(69.81) non-interpenetrated paramagnetic network with helical nanochannels based on a tricarboxylic perchlorotriphenylmethyl radical
Daniel Maspoch, Daniel Ruiz-Molina, Klaus Wurst, Concepció Rovira, Jaume Veciana
DOI: 10.1039/B315147F
Efficient synthesis of a nucleoside-diphospho-exo-glycal displaying time-dependent inactivation of UDP-galactopyranose mutase
Audrey Caravano, Stéphane P. Vincent, Pierre Sinaÿ
DOI: 10.1039/B402469A
Ultrasonic cavitation in microspace
Yasuo Iida, Kyuichi Yasui, Toru Tuziuti, Manickam Sivakumar, Yoshishige Endo
DOI: 10.1039/B410015H
Halide anion directed assembly of luminescent pseudorotaxanes
David Curiel, Paul D. Beer, Rowena L. Paul, Andrew Cowley, Mark R. Sambrook, Fridrich Szemes
DOI: 10.1039/B401900H
Novel biocompatible hydrogel-based amperometric sensor for nitric oxide gas detection: towards a non-invasive device
Corinne Wartelle, Fethi Bedioui
DOI: 10.1039/B402735C
A new method for the synthesis of boronate macrocycles
Nicolas Christinat, Rosario Scopelliti, Kay Severin
DOI: 10.1039/B402510E
Washing-free electrochemical DNA detection using double-stranded probes and competitive hybridization reaction
Kyuwon Kim, Haesik Yang, Se Ho Park, Dae-Sik Lee, Sung-Jin Kim, Yong Taik Lim, Youn Tae Kim
DOI: 10.1039/B402914C
You might also like
What precautions should be taken when handling 2-Chloro-1,2-bis(4-methylphenyl)ethanone (CAS: 71193-32-3)?
When handling 2-Chloro-1,2-bis(4-methylphenyl)ethanone (CAS: 71193-32-3), it is ...
What industries use 4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride (CAS: 224789-26-8)?
4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl...
How should Methyl 3-Oxo-4-Androsten-17-Carboxylate (CAS: 2681-55-2) be stored?
Methyl 3-Oxo-4-Androsten-17-Carboxylate (CAS: 2681-55-2) should be stored in a c...
What are the main uses of (R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid (CAS: 909725-61-7)?
(R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid is primarily used i...
What regulatory guidelines apply to 2-Methyl-2-propanyl 3-amino-3-carbamoyl-1-azetidinecarboxylate (CAS: 1254120-14-3)?
2-Methyl-2-propanyl 3-amino-3-carbamoyl-1-azetidinecarboxylate (CAS: 1254120-14-...
Are there alternatives to (E)-4-(tert-Butoxy)-4-oxobut-2-enoic acid (CAS: 135355-96-3) in synthesis?
There are alternative reagents that can be used in synthesis instead of (E)-4-(t...
What are the physical and chemical properties of [2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol (CAS: 121202-20-8)?
[2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol (CAS: 121202-20-8) is a crystallin...
What is the market or research trend for Methyl (2S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]{[(4-methylphenyl)sulfonyl]oxy}acetate (CAS: 166249-17-8)?
The market and research trends for Methyl (2S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4...
What is the market or research trend for 1-Bromo-2-isocyanatoethane (CAS: 42865-19-0)?
The market for 1-Bromo-2-isocyanatoethane (CAS: 42865-19-0) is driven by its use...
What are the main uses of 4-Nitro-D-phenylalanine hydrochloride (CAS: 147065-06-3)?
4-Nitro-D-phenylalanine hydrochloride (CAS: 147065-06-3) is primarily used in re...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














![2-Hydroxy-4-[({[(4-methylphenyl)sulfonyl]oxy}acetyl)amino]benzoic acid structure 2-Hydroxy-4-[({[(4-methylphenyl)sulfonyl]oxy}acetyl)amino]benzoic acid structure](https://static.chemtradehub.com/structs/501/501919-59-1-579f.webp)