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Special Issue "Selected Papers from the 2nd International Symposium on New Molecules and Clusters"

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Physical Chemistry".

Deadline for manuscript submissions: closed (31 October 2018)

Special Issue Editors

Guest Editor
Prof. Dr. Mingfei Zhou

Department of Chemistry, Fudan University, No. 220, Handan Rd., Shanghai 200433, China
Website | E-Mail
Interests: infrared spectroscopy; matrix isolation; reaction intermediates; free radicals; reaction mechanisms; infrared photodissociation spectroscopy; atomic and molecular clusters; donor-acceptor bonding; metal–metal bonding; computational chemistry
Guest Editor
Prof. Dr. Xiaoqing Zeng

199 Ren-Ai Road, Suzhou Industrial Park Suzhou, Jiangsu 215123, P.R. China
Website | E-Mail
Interests: reactive intermediates; vibrational spectra; photochemistry; matrix isolation; energetic materials; reaction kinetics; atmospheric chemistry; astrochemistry; computational chemistry; molecular structure and conformation; quantum mechanical tunneling
Guest Editor
Prof. Dr. Ling Jiang

State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 457 Zhongshan Road, Dalian 116023, China
Website | E-Mail
Interests: infrared photodissociation; photoelectron spectroscopy; table-top OPO/OPA laser; infrared free electron laser; vacuum ultraviolet free electron laser; clusters; atmospheric chemistry

Special Issue Information

Dear Colleagues,

Building on the great success of the 1st International Symposium on New Molecules and Clusters, held in Shanghai, China, 27–30 May, 2016, we will be holding the 2nd International Symposium on New Molecules and Clusters will be held in Shanghai, 18–20 August, 2018.

Following the spirit of the 1st meeting, this symposium is dedicated to new molecules and clusters exhibiting unusual bonding interactions. The field has been the topic of intensive experimental and theoretical studies in recent years, which has pushed the frontiers of our knowledge about chemical structures and bonding to new dimensions. We hope that the symposium will provide an intimate atmosphere for both experimentalists and theoreticians to freely present and exchange new ideas. The number of speakers is restricted to about 25 internationally-leading scientists in this area. For all details please see: http://www.molecule.fudan.edu.cn

Participants of the symposium are cordially invited to contribute original research papers or reviews to this Special Issue of Molecules.

Prof. Dr. Mingfei Zhou
Prof. Dr. Xiaoqing Zeng
Prof. Dr. Ling Jiang
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1800 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • chemical bonding
  • new molecules
  • clusters
  • spectroscopy
  • theoretical calculations

Published Papers (1 paper)

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Research

Open AccessArticle The Role of (H2O)1-2 in the CH2O + ClO Gas-Phase Reaction
Molecules 2018, 23(9), 2240; https://doi.org/10.3390/molecules23092240
Received: 23 July 2018 / Revised: 24 August 2018 / Accepted: 29 August 2018 / Published: 3 September 2018
PDF Full-text (2122 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Mechanism and kinetic studies have been carried out to investigate whether one and two water molecules could play a possible catalytic role on the CH2O + ClO reaction. Density functional theory combined with the coupled cluster theory were employed to explore
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Mechanism and kinetic studies have been carried out to investigate whether one and two water molecules could play a possible catalytic role on the CH2O + ClO reaction. Density functional theory combined with the coupled cluster theory were employed to explore the potential energy surface and the thermodynamics of this radical-molecule reaction. The reaction proceeded through four different paths without water and eleven paths with water, producing H + HCO(O)Cl, Cl + HC(O)OH, HCOO + HCl, and HCO + HOCl. Results indicate that the formation of HCO + HOCl is predominant both in the water-free and water-involved cases. In the absence of water, all the reaction paths proceed through the formation of a transition state, while for some reactions in the presence of water, the products were directly formed via barrierless hydrogen transfer. The rate constant for the formation of HCO + HOCl without water is 2.6 × 10−16 cm3 molecule−1 s−1 at 298.15 K. This rate constant is decreased by 9−12 orders of magnitude in the presence of water. The current calculations hence demonstrate that the CH2O + ClO reaction is impeded by water. Full article
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