4.7 Article

Identification of the dimethylamine-trimethylamine complex in the gas phase

期刊

JOURNAL OF CHEMICAL PHYSICS
卷 136, 期 18, 页码 -

出版社

AMER INST PHYSICS
DOI: 10.1063/1.4707707

关键词

-

资金

  1. Danish Council for Independent Research-Natural Sciences
  2. Danish Center for Scientific Computing (DCSC)

向作者/读者索取更多资源

We have identified the dimethylamine-trimethylamine complex (DMA-TMA) at room temperature in the gas phase. The Fourier transform infrared (FTIR) spectrum of DMA-TMA in the NH-stretching fundamental region was obtained by spectral subtraction of spectra of each monomer. Explicitly correlated coupled cluster calculations were used to determine the minimum energy structure and interaction energy of DMA-TMA. Frequencies and intensities of NH-stretching transitions were also calculated at this level of theory with an anharmonic oscillator local mode model. The fundamental NH-stretching intensity in DMA-TMA is calculated to be approximately 700 times larger than that of the DMA monomer. The measured and calculated intensity is used to determine a room temperature equilibrium constant of DMA-TMA of 1.7 x 10(-3) atm(-1) at 298 K. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4707707]

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.7
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

Article Engineering, Environmental

NH3 Weakens the Enhancing Effect of SO2 on Biogenic Secondary Organic Aerosol Formation

Lin Du, Li Xu, Kun Li, Christian George, Maofa Ge

Summary: Anthropogenic air pollutants play a role in the formation of biogenic secondary organic aerosols (SOA), but this interaction is poorly understood. This study investigated the formation of SOA through chemical interactions between anthropogenic SO2, NH3, and O3 and biogenic S-caryophyllene. The results showed that while SO2 enhanced SOA formation, NH3 weakened this enhancing effect when coexisting with SO2. NH3 neutralized the particle acidity generated by SO2 oxidation, resulting in suppressed formation of certain products. This study highlights the importance of considering NH3 when evaluating the effects of SO2 on SOA formation via anthropogenic-biogenic interactions.

ENVIRONMENTAL SCIENCE & TECHNOLOGY LETTERS (2023)

Article Chemistry, Multidisciplinary

Interaction of Acrylic Acid and SO2 on the Surface of Mineral Dust Aerosol

Ruixue Wang, Kun Li, Jianlong Li, Narcisse T. Tsona, Wenxing Wang, Lin Du

Summary: Heterogeneous reactions of acidic gases on mineral dust particles affect the atmosphere, soil, and water environments during long-distance transport. However, the interactions of inorganic and organic acidic gases with aerosols are still poorly understood. In this study, the reactions of sulfur dioxide (SO2) and acrylic acid on titanium dioxide (TiO2) particles were investigated under different conditions. The results reveal the interaction of different acidic gases on the surface of particles and advance the understanding of the heterogeneous reaction of trace gases in complex atmospheric environments.

ACS EARTH AND SPACE CHEMISTRY (2023)

Article Chemistry, Physical

Ni-doping-induced oxygen vacancy in Pt-CeO2 catalyst for toluene oxidation: Enhanced catalytic activity, water-resistance, and SO2-tolerance

Menglan Xiao, Dawei Han, Xueqin Yang, Narcisse Tsona Tchinda, Lin Du, Yucong Guo, Yuechang Wei, Xiaolin Yu, Maofa Ge

Summary: This study constructs a Pt/Ni-CeO2 catalyst via Ni doping, which enhances the catalytic performance of toluene and improves water- and SO2-tolerance. The introduction of Ni induces the generation of abundant oxygen vacancies, facilitating the activation of oxygen species, while the formation of Pt-NiO interface structure restrains the adsorption of water and SO2 molecules.

APPLIED CATALYSIS B-ENVIRONMENTAL (2023)

Correction Chemistry, Physical

Atmospheric Chemistry of CH3OCF2CHF2 (vol 125, pg 10640, 2021)

Eva R. Kjaergaard, Emil Vogt, Kristian H. Moller, Ole John Nielsen, Henrik G. Kjaergaard

JOURNAL OF PHYSICAL CHEMISTRY A (2023)

Article Chemistry, Physical

Reaction of Atmospherically Relevant Sulfur-Centered Radicals with RO2 and HO2

Jing Chen, Joseph R. Lane, Henrik G. Kjaergaard

Summary: The atmospheric oxidation of dimethyl sulfide and other emitted sulfur species can lead to the formation of different sulfur-centered radicals. We performed computational investigations on the reactions of these radicals with peroxy radicals. The results show that certain sulfur-centered radicals form short-lived peroxide intermediates, while others form stable peroxide products. The valence of the sulfur atom plays a crucial role in determining the reaction outcome.

JOURNAL OF PHYSICAL CHEMISTRY A (2023)

Article Chemistry, Physical

Cryogenic Absorption and Emission Spectroscopy of the Oxyluciferin Anion In Vacuo

Jeppe Langeland, Nanna Falk Christensen, Emil Vogt, Christina Kjaer, Thomas Toft Lindkvist, Steen Brondsted Nielsen, Henrik G. Kjaergaard

Summary: This paper investigates the bioluminescence of fireflies, click beetles, and railroadworms, specifically focusing on the role of oxyluciferin in color variation. Experimental and theoretical study of the absorption and emission spectra of 5,5-dimethyl-oxyluciferin anion (keto form) at different temperatures is presented, along with fluorescence-based lifetime measurements. The results reveal the involvement of various vibrational modes in Franck-Condon progressions, with reduced spectral congestion at lower temperatures.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2023)

Article Engineering, Environmental

Bubbles Expand the Dissemination of Antibiotic Resistance in the Aquatic Environment

Jian-Lu Duan, Jing-Ya Ma, Xiao-Dong Sun, Xiao-Yu Liu, Yue Wang, Lin Du, Peng-Fei Xia, Xian-Zheng Yuan

Summary: Antibiotic resistance is a global health challenge. This study reveals how bubbles can spread antibiotic resistance genes and interact with the extracellular matrix in the aquatic environment, providing new insights into the dissemination of antibiotic resistance.

ENVIRONMENTAL SCIENCE & TECHNOLOGY (2023)

Article Chemistry, Physical

Quantum Chemical Investigation of the Cold Water Dimer Spectrum in the First OH-Stretching Overtone Region Provides a New Interpretation

Emil Vogt, Iren Simko, Attila G. Csaszar, Henrik G. Kjaergaard

Summary: This study calculated the intramolecular vibrational transition wavenumbers and intensities in different vibrational regions of the water dimer's spectrum, and computed the rotational-vibrational spectrum in the Delta v(OH) = 2 region. The calculated spectrum was obtained by combining results from a full-dimensional vibrational model and a reduced-dimensional vibrational-rotational-tunneling model. The Delta v(OH) = 2 spectral region is characterized by multiple vibrational-rotational-tunneling sub-bands, which contribute to the rich features in the spectrum.

JOURNAL OF PHYSICAL CHEMISTRY A (2023)

Article Chemistry, Physical

Atmospheric Oxidation of Hydroperoxy Amides

Eva Kjaergaard, Kristian Moller, Henrik Kjaergaard

Summary: This study uses advanced theoretical methods to investigate the oxidation pathways and reaction rates of hydroperoxy amides in the atmosphere, and identifies the oxidation products of hydroperoxy amides under specific conditions. The results indicate that hydroperoxy amides predominantly form imides and have slow reaction rates due to structural constraints.

JOURNAL OF PHYSICAL CHEMISTRY A (2023)

Article Chemistry, Physical

Highly Efficient Autoxidation of Triethylamine

Eva R. Kjaergaard, Kristian H. Moller, Torsten Berndt, Henrik G. Kjaergaard

Summary: Autoxidation is an important oxidation pathway in the atmosphere for various compounds, including isoprene and monoterpenes. This study reveals that autoxidation also plays a dominant role in the oxidation of nonhydrocarbons like dimethyl sulfide and trimethylamine. The research focuses on the autoxidation of triethylamine and provides theoretical calculations and experimental evidence to support the efficient autoxidation in this compound.

JOURNAL OF PHYSICAL CHEMISTRY A (2023)

Article Environmental Sciences

Accretion product formation in the self-reaction of ethene-derived hydroxy peroxy radicals

Sara E. Murphy, John D. Crounse, Kristian H. Moller, Samir P. Rezgui, Nicholas J. Hafeman, James Park, Henrik G. Kjaergaard, Brian M. Stoltz, Paul O. Wennberg

Summary: Through experiments, we found a new ROOR substance in the reaction of RO2 center dot and HO2 center dot, which has a gas-phase branching fraction of 23%. We also observed that the ratio of the rate coefficient for the reaction of RO2 center dot + RO2 center dot to that of RO2 center dot + HO2 center dot is approximately 0.22.

ENVIRONMENTAL SCIENCE-ATMOSPHERES (2023)

Article Environmental Sciences

Insoluble lipid film mediates transfer of soluble saccharides from the seato the atmosphere: the role of hydrogen bonding

Minglan Xu, Narcisse Tsona Tchinda, Jianlong Li, Lin Du

Summary: Saccharides are important components of sea spray aerosol, and their mechanism of transfer from seawater to aerosol is still debated. This study validated the transfer of soluble saccharides and showed that they can promote the production of aerosol particles, while an insoluble fatty acid film reduces aerosol production.

ATMOSPHERIC CHEMISTRY AND PHYSICS (2023)

Article Environmental Sciences

SO2 enhances aerosol formation from anthropogenic volatile organic compound ozonolysis by producing sulfur-containing compounds

Zhaomin Yang, Kun Li, Narcisse T. Tsona, Xin Luo, Lin Du

Summary: Our study investigates the effect of sulfur dioxide (SO2) on aerosol formation and composition. We found that the presence of SO2 leads to a significant increase in particle number concentration, mainly due to the formation of sulfuric acid (H2SO4) from the reactions between stabilized Criegee intermediates and SO2. Additionally, we observed the presence of organosulfates (OSs) which are likely formed through heterogeneous reactions between oxygenated species and H2SO4. These OSs have been previously identified in field studies but their sources and structures were unknown. We also found that the observed OSs are less volatile than their precursors and contribute to particle formation and growth in the presence of SO2.

ATMOSPHERIC CHEMISTRY AND PHYSICS (2023)

Article Chemistry, Physical

Cryogenic fluorescence spectroscopy of oxazine ions isolated in vacuo

Christina Kjaer, Emil Vogt, Jeppe Langeland, Nanna Falk Christensen, Thomas Toft Lindkvist, Henrik G. Kjaergaard, Steen Brondsted Nielsen

Summary: Recent developments in fluorescence spectroscopy allow for the measurement of absorption and dispersed fluorescence spectra of isolated molecular ions at low temperatures. Lower temperatures provide narrower spectra and better information on vibronic features. Experiments were conducted on oxazine dyes cooled to around 100 K, and the results showed small Stokes shifts and broader spectra for the darrow-red cations compared to other ionic dyes.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023)

暂无数据