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

文献信息

发布日期 2013-04-23
DOI 10.1039/C3CP44718A
影响因子 3.676
作者

Xugeng Guo, Zhenggang Lan, Zexing Cao


查看原文

摘要

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).

相关文献

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

Proton delivery through a dynamic 3D H-bond network constructed from dense hydroxyls for advanced ion-selective membranes

Lei Hu, Li Gao, Wenji Zheng, Yan Dai, Ce Hao, Xuemei Wu

2019-05-24 Paper

DOI: 10.1039/C9TA04423J

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

Contents list

2021-09-01 Front/Back Matter

DOI: 10.1039/D1SC90189C

Function-oriented synthesis of two-dimensional (2D) covalent organic frameworks – from 3D solids to 2D sheets

Xing Li, Priya Yadav, Kian Ping Loh

2020-06-03 Review Article

DOI: 10.1039/D0CS00236D

Methyl substituent effect on structure, luminescence and semiconducting properties of furan/phenylene co-oligomer single crystals

Vladislav G. Konstantinov, Dmitry Yu. Paraschuk

2017-02-28 Paper

DOI: 10.1039/C6CE02565J

In situ formed polymer gel electrolytes for lithium batteries with inherent thermal shutdown safety features

Hongyao Zhou, Haodong Liu, Yejing Li, Xiujun Yue, Xuefeng Wang, Matthew Gonzalez, Ying Shirley Meng, Ping Liu

2019-06-25 Paper

DOI: 10.1039/C9TA02341K

CO2 capture and activation by superbase/polyethylene glycol and its subsequent conversion

Zhen-Zhen Yang, Liang-Nian He, Ya-Nan Zhao, Bin Li, Bing Yu

2011-08-25 Communication

DOI: 10.1039/C1EE02156G

Self-sacrificial templated synthesis of a three-dimensional hierarchical macroporous honeycomb-like ZnO/ZnCo2O4 hybrid for carbon monoxide sensing

Yusuf Valentino Kaneti, Ni Luh Wulan Septiani, Xuchuan Jiang, Brian Yuliarto, Muhammad J. A. Shiddiky, Nobuyoshi Fukumitsu, Yong-Mook Kang

2019-01-09 Paper

DOI: 10.1039/C8TA11380G

您可能还喜欢

化合物问答

P11(CAS号:848644-86-0)安全吗?

P11作为一种化学化合物,需要谨慎处理。一般来说,该化合物无毒,但在操作过程中仍需遵循实验室安全规定,避免皮肤接触和吸入。建议在通风良好的环境中操作,并佩戴适当...

848644-86-0L-Histidyl-L-seryl-L...
化合物问答

氨甲环酸杂质C(CAS号:330838-52-3)通常如何合成?

氨甲环酸杂质C通常通过氨甲环酸的衍生物与环己烯进行缩合反应合成。常见的合成方法包括一步合成法和多步合成法,其中多步合成法可以提高产物的选择性和产率。反应通常在无...

330838-52-34-(Aminomethyl)-1-cy...
化合物问答

(±)-茉莉酸(CAS号:221682-41-3)通常如何合成?

(±)-茉莉酸的合成通常采用生物合成或者化学合成的方法。化学合成方法中,可以通过2-戊烯-1-醇与环戊酮的缩合反应,再经过氧化反应得到目标产物。该反应需要温和的...

221682-41-3{3-Oxo-2-[(2E)-2-pen...
化合物问答

(4S,4'S)-2,2'-(1,1-环己烷二基)双(4-异丙基-4,5-二氢-1,3-噁唑)(CAS号:1373357-00-6)安全吗?

(4S,4'S)-2,2'-(1,1-环己烷二基)双(4-异丙基-4,5-二氢-1,3-噁唑)属于有机化合物,应遵循实验室安全规范。在操作时应佩戴适当的个人防护...

1373357-00-6(4S,4'S)-2,2'-(1,1-C...
化合物问答

什么是6-苄氧基-5-甲氧基-2-羧基吲哚(CAS号:2495-92-3)?

6-苄氧基-5-甲氧基-2-羧基吲哚是一种有机化合物,分子式为C16H15NO3。它是一种含有苄氧基、甲氧基和羧基官能团的吲哚衍生物。

2495-92-36-(Benzyloxy)-5-meth...
化合物问答

丙二酸丁酯乙酯(CAS号:17373-84-1)安全吗?

丙二酸丁酯乙酯属于易燃物质,具有一定的毒性。在操作时应佩戴防护眼镜和手套,避免接触皮肤和眼睛。储存时应远离热源和火源,避免阳光直射,以减少火灾和爆炸的风险。

17373-84-1Butyl ethyl malonate
化合物问答

2-碘-3-甲基吡嗪(CAS号:58139-08-5)的市场或研究趋势如何?

2-碘-3-甲基吡嗪作为一种特殊结构的化合物,目前在工业和学术研究中的应用相对有限。然而,随着对特定化学结构及其潜在应用的深入研究,预计未来可能在农药、医药等领...

58139-08-52-Iodo-3-methylpyraz...
化合物问答

千层纸素A-7-0-β-D-葡萄糖醛酸苷甲酯(CAS号:82475-01-2)的物理化学性质是什么?

千层纸素A-7-0-β-D-葡萄糖醛酸苷甲酯是一种白色结晶固体,分子量为616.27 g/mol。该化合物在水中溶解度较低,在有机溶剂中溶解度较高。其反应活性主...

82475-01-25-Hydroxy-8-methoxy-...
化合物问答

什么是7-苄基-4,7-二氮杂螺[2.5]辛烷(CAS号:1222106-45-7)?

7-苄基-4,7-二氮杂螺[2.5]辛烷是一种有机化合物,其结构由一个环状的7-苄基-4,7-二氮杂螺环和一个苯基组成。该化合物的分子式为C14H16N2。它具...

1222106-45-77-Benzyl-4,7-diazasp...
化合物问答

在合成中是否有丁酰胺酸甲酯(CAS号:53171-39-4)的替代品?

丁酰胺酸甲酯的合成中可能的替代品包括其他氨基酸衍生物,如乙酰胺酸甲酯或丙酰胺酸甲酯。这些替代品在某些合成路线中可能更为便利或成本更低。

53171-39-4Methyl 4-amino-4-oxo...

来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 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.

推荐供应商

免责声明
本页面提供的学术期刊信息仅供参考和研究使用。我们与任何期刊出版商均无关联,也不处理投稿事宜。如有投稿相关咨询,请直接联系相关期刊出版商。
如发现页面信息有误,请发送邮件至 support@chemtradehub.com 联系我们。我们将及时核实并处理您的问题。