The ground-state rotational spectra of the formaldehyde-dimethyl ether (H2CO-DME) and formaldehyde-dimethyl sulfide (H2CO-DMS) complexes have been studied by Fourier transform microwave spectroscopy. The a-type and c-type rotational transitions have been assigned for the normal and deutrated formaldehyde-containing species of both complexes. In the case of H2CO-DME, doublets were observed with the splitting 10-300 kHz, whereas no such splittings were observed for H2CO-DMS, D2CO-DME, and D2CO-DMS. The observed rotational spectra were found consistent with a structure of Cs symmetry with DME or DMS bound to H2CO by two types of hydrogen bonds: C-H(DME/DMS)---O(H2CO) and O(DME)/S(DMS)---H-C(H2CO). The R(cm) distances between the centers of mass of the component molecules in the H2CO-DME and H2CO-DMS complexes were determined to be 3.102 and 3.200 Å, respectively, which are shorter than those in most related complexes. The spectral and NBO analyses showed that H2CO-DMS has a stronger charge transfer interaction than H2CO-DME does and that the binding energy of H2CO-DMS is larger than that of H2CO-DME.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/jp5126766 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Feature of catalysis on bimetallic alloys Zr with V, Mo, and Fe in the reaction of methanol oxidation.
Turk J Chem
August 2021
Ecological Catalysis Department, Institute of Catalysis and Inorganic Chemistry, Azer-baijan National Academy of Sciences, Baku Azerbaijan.
Catalytic behaviors of bimetallic catalysts-alloys of zirconium with vanadium, molybdenum, and iron was investigated in the oxidative dehydrogenation of methanol. The conditions for the formation of the catalyst's active surface were revealed. The conversion of methanol into formaldehyde, dimethyl ether, and dimethoxymethane on bimetallic catalysts was studied.
View Article and Find Full Text PDFIntegrated CO Capture and Conversion to Formate and Methanol: Connecting Two Threads.
Acc Chem Res
October 2019
Loker Hydrocarbon Research Institute and Department of Chemistry , University of Southern California , University Park, Los Angeles , California 90089-1661 , United States.
The capture of CO from concentrated emission sources as well as from air represents a process of paramount importance in view of the increasing CO concentration in the atmosphere and its associated negative consequences on the biosphere. Once captured using various technologies, CO is desorbed and compressed for either storage (carbon capture and storage (CCS)) or production of value-added products (carbon capture and utilization (CCU)). Among various products that can be synthesized from CO, methanol and formic acid are of high interest because they can be used directly as fuels or to generate H on demand at low temperatures (<100 °C), making them attractive hydrogen carriers (12.
View Article and Find Full Text PDFPostextraction Separation, On-Board Storage, and Catalytic Conversion of Methane in Natural Gas: A Review.
Chem Rev
October 2016
Chemical Engineering Department, Widener University , 1 University Place, Chester, Pennsylvania 19013, United States.
In today's perspective, natural gas has gained considerable attention, due to its low emission, indigenous availability, and improvement in the extraction technology. Upon extraction, it undergoes several purification protocols including dehydration, sweetening, and inert rejection. Although purification is a commercially established technology, several drawbacks of the current process provide an essential impetus for developing newer separation protocols, most importantly, adsorption and membrane separation.
View Article and Find Full Text PDFIntermolecular interaction in the formaldehyde-dimethyl ether and formaldehyde-dimethyl sulfide complexes investigated by Fourier transform microwave spectroscopy and ab initio calculations.
J Phys Chem A
March 2015
Department of Applied Chemistry, Faculty of Engineering, Kanagawa Institute of Technology, Atsugi, Kanagawa 243-0292, Japan.
The ground-state rotational spectra of the formaldehyde-dimethyl ether (H2CO-DME) and formaldehyde-dimethyl sulfide (H2CO-DMS) complexes have been studied by Fourier transform microwave spectroscopy. The a-type and c-type rotational transitions have been assigned for the normal and deutrated formaldehyde-containing species of both complexes. In the case of H2CO-DME, doublets were observed with the splitting 10-300 kHz, whereas no such splittings were observed for H2CO-DMS, D2CO-DME, and D2CO-DMS.
View Article and Find Full Text PDFSet of molecular models based on quantum mechanical ab initio calculations and thermodynamic data.
J Phys Chem B
October 2008
Institut für Technische Thermodynamik und Thermische Verfahrenstechnik, Universität Stuttgart, Pfaffenwaldring 9, Stuttgart, Germany.
A parametrization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic data. The geometry of the molecular models is specified according to the atom positions determined by QM energy minimization. The electrostatic interactions are modeled by reducing the electron density distribution to point dipoles and point quadrupoles located in the center of mass of the molecules.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!