Vibrational spectra of 5,6-dihydrouracil. An experimental matrix isolation, solid state and theoretical study
Literature Information
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.
Recommended Journals

Russian Journal of Bioorganic Chemistry

Journal of Peptide Science

Current Opinion in Solid State & Materials Science

Journal of Natural Medicines

Nature Medicine

Journal of Saudi Chemical Society

Russian Journal of Organic Chemistry

Crystallography Reports

Organic Process Research & Development

Chemical Communications
Related Literature
Dearomatization of 3-cyanoindoles by (3 + 2) cycloaddition: from batch to flow chemistry
Maxime Manneveau, Saori Tanii, Fanny Gens, Julien Legros
DOI: 10.1039/D0OB00582G
The visible-light-triggered regioselective alkylation of quinoxalin-2(1H)-ones via decarboxylation coupling
Hongdou Zhang, Jun Xu, Min Zhou, Jianming Zhao, Pengfei Zhang, Wanmei Li
DOI: 10.1039/C9OB02203A
Characterization of the promiscuous N-acyl CoA transferase, LgoC, in legonoxamine biosynthesis
Justine Renault, Laurent Trembleau, Catherine Victoria, Ming Him Tong, Shan Wang, Kwaku Kyeremeh, Hai Deng
DOI: 10.1039/D0OB00320D
Functionalised thermally induced phase separation (TIPS) microparticles enabled for “click” chemistry
João C. F. Nogueira, Ketevan Paliashvili, Alexandra Bradford, Francesco Di Maggio, Daniel A. Richards, Vijay Chudasama
DOI: 10.1039/D0OB00106F
The impact of cation structure upon the acidity of triazolium salts in dimethyl sulfoxide
Nicholas Konstandaras, Michelle H. Dunn, Max S. Guerry, Christopher D. Barnett, Marcus L. Cole, Jason B. Harper
DOI: 10.1039/C9OB02258A
Tandem transformations and multicomponent reactions utilizing alcohols following dehydrogenation strategy
Bhaskar Paul, Milan Maji, Kaushik Chakrabarti, Sabuj Kundu
DOI: 10.1039/C9OB02760B
1,2-Addition to trifluoromethylated β-enamino diketones: regioselective synthesis of trifluoromethyl-containing azomethine pyrazoles and isoxazoles
Karlos Eduardo Pianoski, Julia Poletto, Michael Jackson Vieira da Silva, Jeniffer Nascimento Ascencio Camargo, Andrey Petita Jacomini, Davana Silva Gonçalves, Davi Fernando Back, Sidnei Moura, Fernanda Andreia Rosa
DOI: 10.1039/D0OB00319K
You might also like
What regulatory guidelines apply to 6-Bromo-2-methylimidazo[1,2-a]pyrimidine (CAS: 1111638-05-1)?
6-Bromo-2-methylimidazo[1,2-a]pyrimidine (CAS: 1111638-05-1) falls under various...
Are there alternatives to 1-Pyrrolidineethanol, β-methyl-α-phenyl-, (αS,βR) (CAS: 123620-80-4) in synthesis?
While there are no direct alternatives, similar compounds like 1-Pyrrolidineetha...
Is 4-Methyl-2,6-bis(2-methyl-2-propanyl)phenyl methylcarbamate (CAS: 1918-11-2) safe?
4-Methyl-2,6-bis(2-methyl-2-propanyl)phenyl methylcarbamate (CAS: 1918-11-2) is ...
How should 2-(3-Bromo-4-fluorophenyl)-1,3-dioxolane (CAS: 77771-04-1) be stored?
2-(3-Bromo-4-fluorophenyl)-1,3-dioxolane (CAS: 77771-04-1) should be stored in a...
What are the physical and chemical properties of 4,5,6,7-Tetrahydro-1H-indazole hydrochloride (CAS: 18161-11-0)?
4,5,6,7-Tetrahydro-1H-indazole hydrochloride is a white crystalline solid with a...
What is (2R)-1-Methoxy-3-phenyl-2-propanamine (CAS: 59919-07-2)?
(2R)-1-Methoxy-3-phenyl-2-propanamine is a chiral organic compound with the CAS ...
What industries use Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate (CAS: 56649-47-9)?
Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate is used in various industries...
What regulatory guidelines apply to 4-[(1E,3S)-1-(4-Hydroxyphenyl)-1,4-pentadien-3-yl]phenol (CAS: 17676-24-3)?
4-[(1E,3S)-1-(4-Hydroxyphenyl)-1,4-pentadien-3-yl]phenol (CAS: 17676-24-3) falls...
What industries use (S)-3-Amino-5-phenylpentanoic acid hydrochloride (CAS: 331846-97-0)?
(S)-3-Amino-5-phenylpentanoic acid hydrochloride is primarily used in the pharma...
How is 7-methoxy-1-benzothiophene-2-carboxylic acid (CAS: 88791-07-5) typically synthesized?
7-Methoxy-1-benzothiophene-2-carboxylic acid is typically synthesized by reactin...
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.




