Full-dimensional quantum mechanics calculations for the spectroscopic characterization of the isomerization transition states of HOCO/DOCO systems

Literature Information

Publication Date 2018-01-19
DOI 10.1039/C7CP07673H
Impact Factor 3.676
Authors

Dandan Ma, Haisheng Ren, Jianyi Ma


View Original

Abstract

Full-dimensional quantum mechanics calculations were performed to determine the vibrational energy levels of HOCO and DOCO based on an accurate potential energy surface. Almost all of the vibrational energy levels up to 3500 cm−1 from the vibrational ground state were assigned, and the calculated energy levels in this work are well in agreement with the reported results by Bowman. The corresponding full dimensional wavefunctions present some special features. When the energy level approaches the barrier height, the trans-HOCO and cis-HOCO states strongly couple through tunneling interactions, and the tunneling interaction and Fermi resonance were observed in the DOCO system. The energy level patterns of trans-HOCO, cis-HOCO and trans-DOCO provide a reasonable fitted barrier height using the fitting formula of Field et al., however, a discrepancy exists for the cis-DOCO species which is considered as a random event. Our full-dimensional calculations give positive evidence for the accuracy of the spectroscopic characterization model of the isomerization transition state reported by Field et al., which was developed from one-dimensional model systems. Furthermore, the special case of cis-DOCO in this work means that the isotopic substitution can solve the problem of the accidental failure of Field's spectroscopic characterization model.

Related Literature

Tandem radical cyclization of N-methacryloyl benzamides with CBr4 to construct brominated isoquinolinediones

Songhai Huang, Pengfei Niu, Yingpeng Su, Dongcheng Hu, Congde Huo

2018-10-02 Paper

DOI: 10.1039/C8OB01964A

Asymmetric total synthesis of naturally occurring spirocyclic tetranorsesquiterpenoid lanceolactone A

Ranjan Kumar Acharyya, Samik Nanda

2018-06-22 Paper

DOI: 10.1039/C8OB01328D

Molecular engineering of logic gate types by module rearrangement in ‘Pourbaix Sensors’: the effect of excited-state electric fields

Jake C. Spiteri, Sergey A. Denisov, Gediminas Jonusauskas, Sylwia Klejna, Konrad Szaciłowski, Nathan D. McClenaghan, David C. Magri

2018-04-27 Paper

DOI: 10.1039/C8OB00485D

Activation of the hypervalent fluoroiodane reagent by hydrogen bonding to hexafluoroisopropanol

Harsimran K. Minhas, William Riley, Alison M. Stuart, Martyna Urbonaite

2018-09-18 Paper

DOI: 10.1039/C8OB02236D

C-Alkylation of N-alkylamides with styrenes in air and scale-up using a microwave flow reactor

Souma Tamaoki, Hiromichi Egami, Noriyuki Ohneda, Tadashi Okamoto, Hiromichi Odajima, Yoshitaka Hamashima

2018-09-29 Communication

DOI: 10.1039/C8OB02282H

Iodine-mediated regio- and stereoselective iodothiocyanation of alkynes in aqueous ethanol

Xianghua Zeng, Lu Chen

2018-09-27 Communication

DOI: 10.1039/C8OB02216J

Corygaline A, a hexahydrobenzophenanthridine alkaloid with an unusual carbon skeleton from Corydalis bungeana Turcz.

Chang Gao, Xiaoting Gu, Xin Wang, Huikun Cao, Bin Lin, Youping Liu, Xin Di

2018-11-01 Communication

DOI: 10.1039/C8OB02194E

Synthesis of α-oxygenated β,γ-unsaturated ketones by a catalytic rearrangement strategy

Luisa Lempenauer, Aline Soupart, Elisabet Duñach, Gilles Lemière

2018-07-11 Paper

DOI: 10.1039/C8OB01559G

Syntheses of the plant auxin conjugate 2-O-(indole-3-acetyl)-myo-inositol IAInos

Saúl Silva, Osvaldo S. Ascenso, Eva C. Lourenço, Margarida Archer, M. Rita Ventura

2018-09-12 Communication

DOI: 10.1039/C8OB02096E

You might also like

155412-88-71-(3-Aminophenyl)-3-...
Compound Q&A

How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?

Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...

19132-12-81-(D-Ribofuranosyl)-...
Compound Q&A

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?

2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...

2007919-81-32-Methyl-2-propanyl ...
Compound Q&A

What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?

N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...

245056-66-0N-(4-Chloro-2-pyridi...
Compound Q&A

What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?

5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...

321-14-25-Chloro-2-hydroxybe...
Compound Q&A

What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?

When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...

1717-00-61,1-Dichloro-1-fluor...
Compound Q&A

What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?

Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...

281655-32-1Fmoc-(2S,3R)-3-pheny...
Compound Q&A

What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?

4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...

1363381-01-44-Amino-5-bromo-2-py...
1007881-98-2(S)-tert-butyl 2-((2...
Compound Q&A

What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?

When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...

688363-73-78-bromo-2,2-dimethyl...

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.