Vibrational spectra of 5,6-dihydrouracil. An experimental matrix isolation, solid state and theoretical study
文献情報
Leszek Lapinski, Maciej J. Nowak, Dariusz C. Bieńko, Danuta Michalska
5,6-Dihydrouracil (DHU) is a rare pyrimidine base naturally occurring in transfer-RNAs. When formed (from cytosine) in DNA, it is mutagenic. This work presents the first theoretical and experimental investigations of the vibrational spectra of DHU. The molecular structure, vibrational frequencies, infrared intensities and Raman scattering activities have been calculated using ab initio MP2 and density functional (B3LYP and mPW1PW) methods. The optimized geometry of this molecule shows considerable puckering of the C5–C6–N1 part of the ring. The MP2-calculated barrier for the ring inversion is 1928 cm−1. The infrared spectra of DHU have been measured in argon and nitrogen matrixes. The Raman and IR spectra of the solid compound have also been studied. The unequivocal assignment of the experimental spectra has been made on the basis of the calculated potential energy distribution. The vibrational spectra of 5,6-dihydrouracil are discussed in comparison with related compounds, uracil and glutarimide.
おすすめジャーナル

Russian Journal of Applied Chemistry

Chemical Communications

Current Opinion in Colloid & Interface Science

Current Opinion in Solid State & Materials Science

New Journal of Chemistry

Organic Process Research & Development

Russian Journal of Bioorganic Chemistry

Nature Medicine

Russian Journal of General Chemistry

Drug Discovery Today
関連文献
In situ magnetic resonance imaging of electrically-induced water diffusion in a Nafion ionic polymer film
Richard T. Baker, Leila Naji, Karen Lochhead, John A. Chudek
DOI: 10.1039/B301039B
The role of isomorphism in synthetic analysis. Pruning the search tree by finding disjoint isomorphic substructures
Steven H. Bertz, Toby J. Sommer
DOI: 10.1039/B300935A
Selective growth of a less stable polymorph of 2-iodo-4-nitroaniline on a self-assembled monolayer template
Rupa Hiremath, Stephen W. Varney, Jennifer A. Swift
DOI: 10.1039/B411649F
Doubly N-fused meso-aryl substituted hexaphyrins(1.1.1.1.1.1)
Masaaki Suzuki, Ryuichiro Taniguchi
DOI: 10.1039/B410011E
Chiral Co(iii)(salen)-catalysed hydrolytic kinetic resolution of racemic epoxides in ionic liquids
Dong Joon Choo, Woo Ho Shim, Dong Hoon Lee, Eun Joo Roh, Sang-gi Lee, Choong Eui Song
DOI: 10.1039/B301490H
Electrical property and water repellency of a networked monolayer film prepared from Au nanoparticles
Hiroshi Shiigi, Yojiro Yamamoto, Hidetaka Yakabe, Shiho Tokonami, Tsutomu Nagaoka
DOI: 10.1039/B212226J
Fabrication of nanowires with polymer shells using treated carbon nanotube bundles as macro-initiators
Yuyang Liu, Jing Tang, J. H. Xin
DOI: 10.1039/B412282H
Zeolite coated ATR crystals for new applications in FTIR-ATRspectroscopy
Zheng Wang, Margareta L. Larsson, Mattias Grahn, Allan Holmgren, Jonas Hedlund
DOI: 10.1039/B410314A
Controlled assembly of luminescent racks based on heteroleptic dinuclear lanthanide complexes
M. Margarita Castaño-Briones, Andrew P. Bassett, Linette L. Meason, Peter R. Ashton, Zoe Pikramenou
DOI: 10.1039/B412999G
Mo2P4O15 – the most complex oxide structure solved by single crystal methods?
Sarah E. Lister, Ivana Radosavljevic Evans, Judith A. K. Howard, Alan Coelho, John S. O. Evans
DOI: 10.1039/B408413F
こちらもおすすめ
環戊烷-1,3-二甲酸甲酯はどのように合成されますか?
環戊烷-1,3-二甲酸甲酯は、環戊烷と塩酸によるヒンデンブルク反応を経由して合成されます。この反応では、環戊烷が塩酸と作用し、1,3-ジカルボキシ基が導入されま...
4-メトキシ-1,2,3-スチアゼ-3,5-ジオンとは何ですか?
4-メトキシ-1,2,3-スチアゼ-3,5-ジオンは、CAS番号107843-77-6の化合物で、(E)-ベンジル3-(3,4-ジヒドロキシフェニル) acry...
プロスタグランジンA2について「に適用される法規ガイドラインは何ですか?'
プロスタグランジンA2 (CAS番号: 41691-92-3) は、化学物質の安全管理に関する規制として、GHS (危険物質の国際的ハザード分類・ラベル付けシス...
4-アミノ-1-ナフタレン sulfonic 酸についての物理化学的性質は何ですか?
4-アミノ-1-ナフタレン sulfonic 酸のCAS番号は84-86-6です。この化合物は結晶性で、分子量は212.15 g/molです。アルコールや水など...
N-GlcNAc-生物素を取り扱う際の実験室安全事項は何ですか?
N-GlcNAc-生物素は吸収性があり、皮膚や目への接触を避けることが重要です。PPE(個体保護具)は使用し、ドラフトチャンバーは必要に応じて使用します。漏洩時...
3-アミノメチルフローラノピペリジン-1-カルボニル酸テルブチルエステルとは何ですか?
CAS番号1209781-11-2の3-アミノメチルフローラノピペリジン-1-カルボニル酸テルブチルエステルは、有機化合物の一種で、化学式はC10H17FNO3...
6-溴-1-甲基-1H-ベンゾ[d][1,2,3]三氮唑はどのように合成されますか?
6- bromo-1-methyl-1H-benzotriazoleは、ブロモフリオリンと1-メチル-1H-ベンゾ[d][1,2,3]三氮唑の反応により合成され...
4-硫代尿苷はどのように合成されますか?
4-硫代尿苷は、尿素とD-リボシルヒドロキシアルデヒドを用いてスルホン化反応を経て合成されます。通常は塩酸ヒドロキシチオニルスルホン酸などの触媒を使用し、選択性...
ブレインナトリユリックペプチド32ラットとは何ですか?
ブレインナトリユリックペプチド32ラット(CAS番号: 133448-20-1)は、心臓で作られるホルモンの一つで、心不全の診断や予後評価に使用されます。
1-(3-氮杂啶)-4-羟基哌啶双盐酸盐の物理化学的性質は何ですか?
CAS番号810680-60-5の1-(3-氮杂啶)-4-羟基哌啶双盐酸盐は、白色の結晶性粉末である。分子量は360.84 g/molで、水に溶けやすい。反応活...
掲載誌
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.

![N-[(1S,2R,4S)-2-Amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)ethanediamide structure N-[(1S,2R,4S)-2-Amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)ethanediamide structure](https://static.chemtradehub.com/structs/480/480452-37-7-0898.webp)
![N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-beta-phenyl-L-phenylalanine structure N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-beta-phenyl-L-phenylalanine structure](https://static.chemtradehub.com/structs/201/201484-50-6-c2fc.webp)

