Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field

Literature Information

Publication Date 2015-07-20
DOI 10.1039/C5CP02270C
Impact Factor 3.676
Authors

Florian Thaunay, Jean-Pierre Dognon, Gilles Ohanessian, Carine Clavaguéra


View Original

Abstract

The calculation of infrared spectra by molecular dynamics simulations based on the AMOEBA polarizable force field has recently been demonstrated [Semrouni et al., J. Chem. Theory Comput., 2014, 10, 3190]. While this approach allows access to temperature and anharmonicity effects, band assignment requires additional tools, which we describe in this paper. The Driven Molecular Dynamics approach, originally developed by Bowman, Kaledin et al. [Bowman et al. J. Chem. Phys., 2003, 119, 646, Kaledin et al. J. Chem. Phys., 2004, 121, 5646] has been adapted and associated with AMOEBA. Its advantages and limitations are described. The IR spectrum of the Ac-Phe-Ala-NH2 model peptide is analyzed in detail. In addition to differentiation of conformations by reproducing frequency shifts due to non-covalent interactions, DMD allows visualizing the temperature-dependent vibrational modes.

Related Literature

Pd/P/dba-Promoted cascade annulations to produce fused medium-sized sulfoximine polyheterocycles

Xiaoyan Chen, Hao Zhou, Zhiyuan Chen

2019-08-29 Research Article

DOI: 10.1039/C9QO00880B

Access to polyfunctionalized carbazoles through π-extension of 2-methyl-3-oxoacetate indoles

Yingying Guo, Zhoulu Wang, Ying Zhu, Qiaochu Zhang, Donghui Wei, Xiang Liu, Zhenqian Fu

2019-09-27 Research Article

DOI: 10.1039/C9QO01093A

C(sp3)–H hydroxylation of fluorenes, oxindoles and benzofuranones with a Mg(NO3)2–HP(O)Ph2 oxidation system

Chen Hu, Gang Hong, Pradip D. Nahide, Yuchen He, Chen Zhou, Marisa C. Kozlowski, Limin Wang

2019-07-19 Research Article

DOI: 10.1039/C9QO00778D

Commiphorines A and B, unprecedented sesquiterpenoid dimers from Resina Commiphora with striking activities on anti-inflammation and lipogenesis inhibition

Da-Peng Qin, Qian-Qian Di, Ying Liu, Wei-Lin Chen, Shu-Mei Wang, Yong-Xian Cheng

2019-10-09 Research Article

DOI: 10.1039/C9QO01046G

Optimization of the synthesis of quinoline-based neutral cyclometalated iridium complexes via microwave irradiation: design of light harvesting and emitting complexes using bulky quinolines

Carlos A. Echeverry-Gonzalez, Carlos E. Puerto-Galvis, Carlos H. Borca, Martín A. Mosquera, Andrés F. Luis-Robles, Vladimir V. Kouznetsov

2019-08-21 Research Article

DOI: 10.1039/C9QO00870E

Synthesis of silacyclopent-2-en-4-ols via intramolecular [2 + 2] photocycloaddition of benzoyl(allyl)silanes

Arto Valkonen, Carlos A. M. Afonso, Nuno R. Candeias

2019-10-12 Research Article

DOI: 10.1039/C9QO01028A

1,3-Dipolar cycloaddition of nitrones to oxa(aza)bicyclic alkenes

Yongqi Yao, Wen Yang, Qifu Lin, Weitao Yang, Huanyong Li, Lin Wang, Fenglong Gu, Dingqiao Yang

2019-08-15 Research Article

DOI: 10.1039/C9QO00660E

Front cover

Cover

DOI: 10.1039/C9QO90092F

Back cover

Cover

DOI: 10.1039/C9QO90095K

You might also like

Compound Q&A

Is 6-(3-Fluorophenyl)picolinic acid (CAS: 887982-40-3) safe?

6-(3-Fluorophenyl)picolinic acid is generally considered safe for laboratory use...

887982-40-36-(3-Fluorophenyl)pi...
Compound Q&A

What industries use (3R)-3-Pyrrolidinol (CAS: 2799-21-5)?

(3R)-3-Pyrrolidinol is used in the pharmaceutical industry as a precursor for dr...

2799-21-5(3R)-3-Pyrrolidinol
Compound Q&A

What precautions should be taken when handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-8)?

When handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-...

59779-75-8(4R,5R)-4,5-Diethoxy...
Compound Q&A

How is 1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone (CAS: 90734-71-7) typically synthesized?

1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone is often synthesized via a mult...

90734-71-71-(6-Chloroimidazo[1...
Compound Q&A

What is the market or research trend for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1)?

The market for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1) remains steady,...

39180-83-1N-Ethyl-3,4-dimethyl...
Compound Q&A

What is Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate (CAS: 1019008-21-9)?

Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate is a chemical compound wit...

1019008-21-9Tert-butyl 3-(pyrrol...
Compound Q&A

What regulatory guidelines apply to 1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1)?

1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1) falls under the classi...

1228956-93-11-Bromo-3-chloro-2,4...
Compound Q&A

Is 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07-4) safe?

The safety of 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07...

1368622-07-48-Bromo-2-methyl-3,4...
Compound Q&A

Is Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate (CAS: 22785-43-9) safe?

Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate is generally safe when handled wi...

22785-43-9Benzyl [(3S)-2,6-dio...
Compound Q&A

How should 1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine (CAS: 928657-21-0) be stored?

1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine s...

928657-21-01-{[4-(4,4,5,5-Tetra...

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.