Ab initio insight into ultrafast nonadiabatic decay of hypoxanthine: keto-N7H and keto-N9H tautomers

Literature Information

Publication Date 2013-04-23
DOI 10.1039/C3CP44718A
Impact Factor 3.676
Authors

Xugeng Guo, Zhenggang Lan, Zexing Cao


View Original

Abstract

Nonadiabatic dynamics simulations at the SA-CASSCF level were performed for the two most stable keto-N7H and keto-N9H tautomers of hypoxanthine in order to obtain deep insight into the lifetime of the optically bright S1(1ππ*) excited state and the relevant decay mechanisms. Supporting calculations on the ground-state (S0) equilibrium structures and minima on the crossing seams of both tautomers were carried out at the MR-CIS and CASSCF levels. These studies indicate that there are four slightly different kinds of conical intersections in each tautomer, exhibiting a chiral character, each of which dominates a barrierless reaction pathway. Moreover, both tautomers reveal the ultrafast S1 → S0 decay, in which the S1 state of keto-N9H in the gas phase has a lifetime of 85.5 fs, whereas that of keto-N7H has a longer lifetime of 137.7 fs. An excellent agreement is found between the present results and the experimental value of 130 ± 20 fs in aqueous solution (Chen and Kohler, Phys. Chem. Chem. Phys., 2012, 14, 10677–10689).

Related Literature

Diketopyrrolopyrrole-based semiconducting polymer nanoparticles for in vivo second near-infrared window imaging and image-guided tumor surgery

Yufu Tang, Hao Chen, Si Chen, Lei Zhang, Ao Zhang, Quli Fan, Aixi Yu, Zhen Cheng

2018-02-06 Edge Article

DOI: 10.1039/C8SC00206A

A new small molecule gelator and 3D framework ligator of lead(ii)

Jane V. Knichal, William J. Gee, Andrew D. Burrows, Paul R. Raithby, Chick C. Wilson

2015-08-24 Paper

DOI: 10.1039/C5CE01689D

High fluorescence selectivity and visual detection ofG-quadruplex structures by a novel dinuclear ruthenium complex

Liang Xu, Dan Zhang, Jing Huang, Minggang Deng, Ming Zhang

2009-11-26 Communication

DOI: 10.1039/B918045A

Extraordinary role of Hg in enhancing the thermoelectric performance of p-type SnTe

Gangjian Tan, Fengyuan Shi, Jeff W. Doak, Hui Sun, Li-Dong Zhao, Pengli Wang, Ctirad Uher, Chris Wolverton, Vinayak P. Dravid

2014-10-23 Paper

DOI: 10.1039/C4EE01463D

Near-critical water, a cleaner solvent for the synthesis of a metal–organic framework

Ilich A. Ibarra, Peter A. Bayliss, Eduardo Pérez, Sihai Yang, Alexander J. Blake, Harriott Nowell, David R. Allan, Martyn Poliakoff, Martin Schröder

2011-11-14 Paper

DOI: 10.1039/C1GC15726D

Transition metal electrocatalysts encapsulated into N-doped carbon nanotubes on reduced graphene oxide nanosheets: efficient water splitting through synergistic effects

Wenchao Wan, Shiqian Wei, Jingguo Li, Carlos A. Triana, Ying Zhou, Greta R. Patzke

2019-06-10 Paper

DOI: 10.1039/C9TA03213D

Freestanding interconnected nanocluster textiles for efficient oxygen evolution reaction

Shougo Higashi, Takashi Tachikawa, Keiichiro Oh-ishi, Keisuke Shigetoh, Kensuke Takechi, Atsushi Beniya

2020-09-24 Paper

DOI: 10.1039/D0TA07707K

Enzyme-catalyzed synthesis of malonate polyesters and their use as metal chelating materials

Fergal P. Byrne, Jamie M. Z. Assemat, Amy E. Stanford, Thomas J. Farmer

2021-06-29 Communication

DOI: 10.1039/D1GC01783G

You might also like

Compound Q&A

What are the main uses of (5-Sulfamoyl-3-pyridinyl)boronic acid (CAS: 951233-61-7)?

(5-Sulfamoyl-3-pyridinyl)boronic acid is primarily used in chemical synthesis, p...

951233-61-7(5-Sulfamoyl-3-pyrid...
Compound Q&A

How is Benzyl 2-methyl-2-(methylsulfonyl)-4-pentenoate (CAS: 1942858-50-5) typically synthesized?

Benzyl 2-methyl-2-(methylsulfonyl)-4-pentenoate is typically synthesized via est...

1942858-50-5Benzyl 2-methyl-2-(m...
Compound Q&A

What precautions should be taken when handling 8-Fluoroquinolin-6-ol (CAS: 209353-22-0)?

When handling 8-Fluoroquinolin-6-ol (CAS: 209353-22-0), it is important to use p...

209353-22-08-Fluoroquinolin-6-o...
Compound Q&A

What are the physical and chemical properties of 1,3-Dibromo-5-(2-methyl-2-propanyl)benzene (CAS: 129316-09-2)?

1,3-Dibromo-5-(2-methyl-2-propanyl)benzene (CAS: 129316-09-2) is a crystalline c...

129316-09-21,3-Dibromo-5-(2-met...
Compound Q&A

What industries use Ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylate (CAS: 174726-87-5)?

Ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carbox...

174726-87-5Ethyl 7-chloro-4-oxo...
Compound Q&A

What precautions should be taken when handling Delta-7-Avenasterol (CAS: 23290-26-8)?

When handling Delta-7-Avenasterol (CAS: 23290-26-8), it is important to wear app...

23290-26-8Delta-7-Avenasterol
872992-20-6N-({(5R)-3-[3-Fluoro...
Compound Q&A

What precautions should be taken when handling 2-Methyl-2-proanyl 4-[(2-aminophenyl)amino]-1-piperidinecarboxylate (CAS: 79099-00-6)?

When handling 2-Methyl-2-proanyl 4-[(2-aminophenyl)amino]-1-piperidinecarboxylat...

79099-00-62-Methyl-2-propanyl ...
Compound Q&A

What is N-Methyl-4-chlorobenzylamine hydrochloride (CAS: 65542-24-7)?

N-Methyl-4-chlorobenzylamine hydrochloride (CAS: 65542-24-7) is a organic compou...

65542-24-7N-Methyl-4-chloroben...
Compound Q&A

Is [2-(Dodecyloxy)ethoxy]acetic acid (CAS: 27306-90-7) safe?

[2-(Dodecyloxy)ethoxy]acetic acid (CAS: 27306-90-7) is generally considered safe...

27306-90-7[2-(Dodecyloxy)ethox...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.