Structural characterization of gas-phase cysteine and cysteine methyl ester complexes with zinc and cadmium dications by infrared multiple photon dissociation spectroscopy

Literature Information

Publication Date 2015-04-09
DOI 10.1039/C5CP01500F
Impact Factor 3.676
Authors

Rebecca A. Coates, Christopher P. McNary, Georgia C. Boles, Giel Berden, P. B. Armentrout


View Original

Abstract

Structural characterization of gas-phase ions of cysteine (Cys) and cysteine methyl ester (CysOMe) complexed to zinc and cadmium is investigated by infrared multiple photon dissociation (IRMPD) action spectroscopy using a free electron laser in combination with density functional theory calculations. IRMPD spectra are measured for [Zn(Cys-H)]+, [Cd(Cys-H)]+, [Zn(CysOMe-H)]+, [Cd(CysOMe-H)]+ and CdCl+(CysOMe) and are accompanied by quantum mechanical calculations of the predicted linear absorption spectra at the B3LYP/6-311+G(d,p) (Zn2+ complexes) and B3LYP/def2TZVP levels (Cd2+ complexes). On the basis of these experiments and calculations, the conformation that best reproduces the IRMPD spectra for the complexes of the deprotonated amino acids, [M(Cys-H)]+ and [M(CysOMe-H)]+, is a charge-solvated (CS) tridentate structure where the metal dication binds to the amine and carbonyl groups of the amino acid backbone and the deprotonated sulfur atom of the side chain, [N,CO,S−]. The intact amino acid complex, CdCl+(CysOMe) binds in the equivalent motif [N,CO,S]. These binding motifs are in agreement with the predicted ground structures of these complexes at the B3LYP, B3LYP-GD3BJ (with empirical dispersion corrections), B3P86, and MP2(full) levels.

Related Literature

Officinalins A and B, a pair of C23 terpenoid epimers with a tetracyclic 6/7/5/5 system from Salvia officinalis

Ling-Nan Li, Xiao-Qin Liu, Dong-Rong Zhu, Chen Chen, Yao-Lan Lin, Wen-Li Wang, Li Zhu, Jian-Guang Luo, Ling-Yi Kong

2019-08-21 Research Article

DOI: 10.1039/C9QO00861F

Celamonols A–D, four triterpenoid and catechin conjugates with immunosuppressive activities from the stems of Celastrus monospermus

Yi-Ming Li, Wei-Liang Zhu, Wei-Min Zhao

2019-10-10 Research Article

DOI: 10.1039/C9QO00974D

Expanstines A–D: four unusual isoprenoid epoxycyclohexenones generated by Penicillium expansum YJ-15 fermentation and photopromotion

Jia-Peng Wang, Yan Shu, Shi-Xi Liu, Jun-Tao Hu, Cheng-Tong Sun, Hao Zhou, Dong Gan, Xue-Yun Cai, Wei Pu, Le Cai, Zhong-Tao Ding

2019-10-12 Research Article

DOI: 10.1039/C9QO01076A

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

Synthesis of photolabile protecting group (PPG) protected uronic acid building blocks: applications in carbohydrate synthesis with the assistance of a continuous flow photoreactor

Varsha Tiwari, Adesh Kumar Singh, Priyanka Chaudhary, Peter H. Seeberger, Jeyakumar Kandasamy

2019-10-14 Research Article

DOI: 10.1039/C9QO01010F

β-Sulfonylation of α-bromoenals enabled by N-heterocyclic carbene catalysis

Shiyi Jin, Shuaishuai Fang, Rui Ma, Zheng Liang, Ye Xu, Tao Lu, Ding Du

2019-08-23 Research Article

DOI: 10.1039/C9QO00956F

Diastereoselective formal [3 + 3] cycloaddition of isatin-based α-(trifluoromethyl)imines with N,N′-dialkyloxyureas

Hong-Wu Zhao, Jia-Ming Guo, Li-Ru Wang, Wan-Qiu Ding, Zhe Tang, Xiu-Qing Song, Hui-Hui Wu, Xiao-Zu Fan, Xiao-Fan Bi

2019-10-21 Research Article

DOI: 10.1039/C9QO01181A

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

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 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.