Tautomers of cytosine and their excited electronic states: a matrix isolation spectroscopic and quantum chemical study‡

文献信息

发布日期 2011-01-14
DOI 10.1039/C0CP02354J
影响因子 3.676
作者

Gábor Bazsó, György Tarczay, Géza Fogarasi, Péter G. Szalay


查看原文

摘要

We have measured the IR and UV spectra of cytosine in a low-temperature argon matrix. An attempt was made to determine the tautomeric ratios existing in the matrix, making use of the matrix-isolation IR spectrum and computed IR intensities of the tautomers in a least squares fitting procedure. The mole fractions are about 0.22 for oxo(-amino) form, 0.26 and 0.44 for the two rotamers, respectively, of the hydroxy(-amino) form and 0.08 for the (oxo-)imino tautomer. These ratios were then used to simulate the matrix-isolation UV spectrum as a composite of the individual spectra, the latter calculated ab initio at high levels of electron correlation theory. The agreement between simulated and experimental UV spectra seems satisfactory. This indicates that, in contrast to the solid state and solution spectra described up to now by the oxo(-amino) form alone, the reproduction of the matrix-isolation UV spectrum needs at least the hydroxy(-amino) and oxo(-amino) forms, and probably also the (oxo-)imino form.

相关文献

Hydrogen bonding and π–π interactions in imidazolium-chloride ionic liquid clusters

Richard P. Matthews, Tom Welton, Patricia A. Hunt

2015-03-18 Paper

DOI: 10.1039/C5CP00459D

NO reduction by CO over CuO supported on CeO2-doped TiO2: the effect of the amount of a few CeO2

Changshun Deng, Bin Li, Lihui Dong, Feiyue Zhang, Minguang Fan, Guangzhou Jin, Junbin Gao, Liwen Gao, Fei Zhang, Xinpeng Zhou

2015-06-01 Paper

DOI: 10.1039/C5CP00745C

Structure and segregation of dopant–defect complexes at grain boundaries in nanocrystalline doped ceria

Pratik P. Dholabhai, Jeffery A. Aguiar, Longjia Wu, Terry G. Holesinger, Toshihiro Aoki, Ricardo H. R. Castro, Blas P. Uberuaga

2015-05-11 Paper

DOI: 10.1039/C5CP02200B

Electric field control of proton-transfer molecular switching: molecular dynamics study on salicylidene aniline

Joanna Sadlej, Andrzej L. Sobolewski

2015-05-06 Communication

DOI: 10.1039/C5CP00686D

Ab initio study of the O4H+ novel species: spectroscopic fingerprints to aid its observation

F. George D. Xavier, Rámon Hernández-Lamoneda

2015-05-12 Paper

DOI: 10.1039/C5CP01822F

Interfacial thermal transport and structural preferences in carbon nanotube–polyamide-6,6 nanocomposites: how important are chemical functionalization effects?

Mohammad Reza Gharib-Zahedi, Mohsen Tafazzoli, Michael C. Böhm, Mohammad Alaghemandi

2015-04-23 Paper

DOI: 10.1039/C5CP00752F

Half-metallicity induced by boron adsorption on an Fe3O4(100) surface

Y. Yamauchi

2015-05-11 Paper

DOI: 10.1039/C5CP02466H

Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II

Adam Kubas, Fruzsina Gajdos, Harald Oberhofer, Jochen Blumberger

2014-12-22 Paper

DOI: 10.1039/C4CP04749D

您可能还喜欢

化合物问答

N-2,2-丙烯基-2-丙烯酰胺(CAS号:2555-13-7)通常如何合成?

N-2,2-丙烯基-2-丙烯酰胺通常通过丙烯酰胺与丙烯基卤化物的缩合反应合成。该反应通常在温和的条件下进行,使用适量的碱如吡啶作为催化剂。反应的选择性良好,产率...

2555-13-7N-Allylacrylamide
化合物问答

什么是1,2-二碘四氟代乙烷(CAS号:354-65-4)?

1,2-二碘四氟代乙烷是一种有机化合物,化学式为C2F4I2,CAS号为354-65-4。它是一种无色透明液体,具有特殊的化学性质和物理性质,包括高沸点、低挥发...

354-65-41,1,2,2-Tetrafluoro-...
化合物问答

3-溴-1H-吡咯[3,2-c]吡啶-4-碳腈(CAS号:1000341-71-8)适用哪些法规指南?

根据GHS(全球化学品统一分类和标签制度),3-溴-1H-吡咯[3,2-c]吡啶-4-碳腈被归类为第2类易燃液体。在欧盟,该化合物需要符合REACH法规的要求,...

1000341-71-83-Bromo-1H-pyrrolo[3...
化合物问答

1-氯甲基萘磺酸(CAS号:87491-79-0)安全吗?

1-氯甲基萘磺酸在使用时需要谨慎,因为它具有一定的刺激性和腐蚀性。操作时应佩戴适当的防护装备,如防化服、手套、护目镜等,避免直接接触皮肤和吸入其蒸汽。

87491-79-01-((Chloromethyl)sul...
化合物问答

二氯(二环戊二烯)铂(CAS号:12083-92-0)的主要用途是什么?

该化合物主要用于催化剂领域,特别是在有机合成中的催化氧化反应以及作为某些药物合成的中间体。此外,它还被研究用于纳米材料的制备。

12083-92-0(1S,7R)-Tricyclo[5.2...
化合物问答

3-溴-7-氯噻吩并[3,2-b]吡啶-6-甲腈(CAS号:798574-82-0)安全吗?

3-溴-7-氯噻吩并[3,2-b]吡啶-6-甲腈在处理时需要谨慎,因其含有溴和氯等强卤素,可能具有一定的刺激性和腐蚀性。使用时应佩戴适当的个人防护装备,避免皮肤...

798574-82-03-Bromo-7-chlorothie...
化合物问答

(R)-1-((R)-2-(2’-二环己基膦苯基)三戊铁基]乙基(双-3,5-三氟甲基苯基)膦(CAS号:494227-32-6)的主要用途是什么?

该化合物主要用于有机合成领域,特别是作为催化剂或配体,在有机合成反应中发挥重要作用。此外,它还可能应用于催化加氢反应、偶联反应等。

494227-32-6Walphos SL-W008-1
化合物问答

3-[6-(Diphenylphosphoryl)-2-naphthyl]-1,10-phenanthroline(CAS号:1480371-38-7)安全吗?

3-[6-(Diphenylphosphoryl)-2-naphthyl]-1,10-phenanthroline在正常使用条件下相对安全,但在操作时应穿戴适当...

1480371-38-73-[6-(Diphenylphosph...
化合物问答

在合成中是否有ETHYL 2-(4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)CYCLOHEX-3-ENYL)ACETATE(CAS号:1166829-70-4)的替代品?

可以考虑使用类似结构的化合物作为替代品,如2-(4-环戊基环己烯基)乙酸酯,这种化合物在结构上相似,可能在某些合成路径中作为替代品。

1166829-70-4Ethyl [4-(4,4,5,5-te...
化合物问答

如何处理含有3-(3-氨基丙基)丙酮缩甘油(CAS号:131606-42-3)的废料?

处理含有3-(3-氨基丙基)丙酮缩甘油的废料时,首先应确保遵守当地的环保法规。对于危险废物,应进行分类收集,然后送至专业的废物处理设施进行焚烧或安全填埋。在处理...

131606-42-33-[(2,2-Dimethyl-1,3...

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。