Hydrogen bond formation of formamide and N-methylformamide in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD)

Literature Information

Publication Date 2011-06-06
DOI 10.1039/C1CP20669A
Impact Factor 3.676
Authors

Alexander K. H. Weiss, Thomas S. Hofer, Bernhard R. Randolf, Anirban Bhattacharjee, Bernd M. Rode


View Original

Abstract

The formation of hydrogen-bonds of formamide and “cis”-N-methylformamide in aqueous solution was examined using double zeta HF level Quantum Mechanical Charge Field-Molecular Dynamics (QMCF-MD) simulations. Basic attributes such as structure and dynamics of the solvates and hydrogen-bonds were studied in particular by means of coordination number distributions, mean residence times and radial distribution functions, on which spatial restrictions in the form of planes and cones were applied. Advanced methods of analysis gave detailed information about the sterical environment and the dynamic behavior of strong and weak hydrogen-bonds formed by the residues. The comparison of both molecules over a sampling period of 12 ps provided information on the influence of methylation of the amide function on molecular and hydration properties.

Related Literature

Back cover

Cover

DOI: 10.1039/C9AY90134E

The combined detection of ovarian cancer biomarkers HE4 and CA125 by a fluorescence and quantum dot dual-signal immunoassay

Shuange Yao, Wei Xiao, Hui Chen, Yong Tang, Qifang Song, Qubo Zheng, Ning Deng

2019-08-20 Paper

DOI: 10.1039/C9AY01454C

Molecular brass: Cu4Zn4, a ligand protected superatom cluster

Kerstin Freitag, Hung Banh, Christian Gemel, Rüdiger W. Seidel, Samia Kahlal, Jean-Yves Saillard, Roland A. Fischer

2014-06-19 Communication

DOI: 10.1039/C4CC03401E

Contents list

Front/Back Matter

DOI: 10.1039/C9AY90130B

Contents list

Front/Back Matter

DOI: 10.1039/C9AY90145K

Droplet incubation and splitting in open microfluidic channels

Samuel B. Berry, Jing J. Lee, Jean Berthier, Erwin Berthier

2019-08-28 Paper

DOI: 10.1039/C9AY00758J

Back cover

Cover

DOI: 10.1039/C9AY90146A

Introducing deep eutectic solvents as biorenewable media for Au(i)-catalysed cycloisomerisation of γ-alkynoic acids: an unprecedented catalytic system

María J. Rodríguez-Álvarez, Cristian Vidal, Josefina Díez, Joaquín García-Álvarez

2014-09-02 Communication

DOI: 10.1039/C4CC05904B

Correction: Endoplasmic reticulum targeted chemotherapeutics: the remarkable photo-cytotoxicity of an oxovanadium(iv) vitamin-B6 complex in visible light

Samya Banerjee, Akanksha Dixit, Radhika N. Shridharan, Anjali A. Karande, Akhil R. Chakravarty

2019-10-10 Correction

DOI: 10.1039/C9CC90449B

You might also like

Compound Q&A

What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?

1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...

141290-59-71H-Indazole-6-carbon...
Compound Q&A

How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?

Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...

2997-85-5Dioctyl (2E)-2-buten...
Compound Q&A

What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?

Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...

68291-98-5Sodium [(1,2-benzoxa...
Compound Q&A

Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?

Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...

741709-66-0Dimethyl 4-(4,4,5,5-...
Compound Q&A

How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?

Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...

80714-39-22-Fluoro-6-hydrazino...
Compound Q&A

What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?

6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...

499214-11-86-Formyl-2-pyridinec...
900874-91-13-(3,4-dimethoxyphen...
Compound Q&A

How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?

9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...

29875-73-89H-Tribenzo[b,d,f]az...
Compound Q&A

How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?

1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...

1797982-51-41-Cyclopropyl-7-etho...
Compound Q&A

How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?

Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...

671820-52-3Methyl 3-oxo-1,2,3,4...

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.