E-Mail Alert

Add your e-mail address to receive forthcoming issues of this journal:

Journal Browser

Journal Browser

Topical Collection "Molecular Structure"

A topical collection in Molecules (ISSN 1420-3049). This collection belongs to the section "Physical Chemistry".

Editors

Collection Editor
Dr. Igor Reva

Department of Chemistry, University of Coimbra, 3004-535, Coimbra, Portugal
Website | E-Mail
Interests: physical chemistry; photochemistry; computational chemistry; infrared spectroscopy; matrix isolation; flash vacuum pyrolysis; reactive intermediates; quantum mechanical tunneling; vibrationally induced chemistry
Collection Editor
Prof. Dr. Xuefeng Wang

School of Chemical Science and Engineering, Tongji University, Shanghai 200092, China
Website | E-Mail
Interests: metal hydrides; hydrogen bridge bonding; matrix isolation; infrared spectroscopy; computational chemistry; Raman spectroscopy; hydrogen energy chemistry and materials; hydrogen evolution reaction

Topical Collection Information

Dear Colleagues,

It is our great pleasure to invite you to submit an original article or review for a Topical Collection on "Molecular Structure" to be published in Molecules. This Topical Collection aims to gather contributions on all aspects of molecular structure, ranging from monomers and clusters (in vapor, molecular beam, matrix-isolated, etc.) to nanoparticles (in solution, liquid, crystal, solid state, etc.). We would like to bring together contributions from researchers studying stable and unstable molecules, in their ground and excited states, including reactive intermediates. We seek experimental and theoretical studies using a variety of structural and spectroscopic methods. The obtained structural information should be put in a broader perspective and correlated with molecular properties and mechanisms of chemical reactions and physical processes.

Dr. Igor Reva
Prof. Dr. Xuefeng Wang
Collection 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 collection 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 semimonthly 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

  • Molecular structure
  • Monomers, clusters, and nanoparticles
  • Stable and unstable molecules
  • Experimental and theoretical studies

Published Papers (1 paper)

2019

Open AccessArticle
Intermolecular Interaction in Methylene Halide (CH2F2, CH2Cl2, CH2Br2 and CH2I2) Dimers
Molecules 2019, 24(9), 1810; https://doi.org/10.3390/molecules24091810
Received: 27 April 2019 / Revised: 27 April 2019 / Accepted: 1 May 2019 / Published: 10 May 2019
PDF Full-text (1308 KB) | HTML Full-text | XML Full-text
Abstract
The intermolecular interaction in difluoromethane, dichloromethane, dibromomethane, and diiodomethane dimers has been investigated using high level quantum chemical methods. The potential energy curve of intermolecular interaction along the C⋯C bond distance obtained using the coupled-cluster theory with singles, doubles, and perturbative triples excitations [...] Read more.
The intermolecular interaction in difluoromethane, dichloromethane, dibromomethane, and diiodomethane dimers has been investigated using high level quantum chemical methods. The potential energy curve of intermolecular interaction along the C⋯C bond distance obtained using the coupled-cluster theory with singles, doubles, and perturbative triples excitations CCSD(T) were compared with values given by the same method, but applying the local (LCCSD(T)) and the explicitly correlated (CCSD(T)-F12) approximations. The accuracy of other theoretical methods—Hartree–Fock (HF), second order Møller–Plesset perturbation (MP2), and dispersion corrected DFT theory—were also presented. In the case of MP2 level, the canonical and the local-correlation cases combined with the density-fitting technique (DF-LMP2)theories were considered, while for the dispersion-corrected DFT, the empirically-corrected BLYP-D and the M06-2Xexchange-correlation functionals were applied. In all cases, the aug-cc-pVTZ basis set was used, and the results were corrected for the basis set superposition error (BSSE) using the counterpoise method. For each molecular system, several dimer geometries were found, and their mutual orientations were compared with the nearest neighbor orientations obtained in recent neutron scattering studies. The nature of the intermolecular interaction energy was discussed. Full article
Figures

Figure 1

Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top