Abstract. A degradation mechanism for β-caryophyllene has recently been released as part of version 3.2 the Master Chemical Mechanism (MCM v3.2), describing gas phase oxidation initiated by reaction with ozone, OH radicals and NO3 radicals. detailed overview construction methodology is given, within context reported experimental theoretical mechanistic appraisals. The performance evaluated in chamber simulations which chemistry was coupled to a representation gas-to-aerosol partitioning 280...

Hydrogen bonding in thermosetting resins can have a significant influence on the polymerization processes and properties of corresponding thermosets, but its role benzoxazine remains unclear. Here, we synthesized two novel phosphaphenanthrene-functionalized monomers from 2-6-oxido-6H-dibenz-[c,e][1,2]oxaphosphorin-1,4-dihydroxy phenylene, aniline/furfurylamine, paraformaldehyde investigated structures by 1H, 13C, 31P NMR, Fourier transform infrared (FT-IR), elemental analysis,...

The pure rotational spectra of Ar−AuCl and Kr−AuCl have been measured using a pulsed-jet cavity Fourier transform microwave spectrometer. Both complexes found to be linear are relatively rigid in their ground vibrational states. noble gas−gold stretching frequencies estimated 198 161 cm-1 for Kr−AuCl, respectively. From the isotopic data obtained, r0 structures calculated both while partial substitution (rs) structure has obtained Kr−AuCl. Ar−Au distance 2.47 Å, Kr−Au is 2.52 Å. Ab initio...

The rotational spectra of the complexes Ar–CuF, Ar–CuCl, and Ar–CuBr have been observed in frequency range 5–22 GHz using a pulsed-jet cavity Fourier transform microwave spectrometer. All are linear rather rigid ground vibrational state, with Ar–Cu stretching estimated as ∼200 cm−1. Isotopic data used to calculate an r0 structure for while Ar–CuCl partial substitution structures also obtained. To reduce zero-point effects double method (rd) has employed Ar–CuBr. distance found be short from...

The rotational spectra of the complexes Ar–AgF, Ar–AgCl, and Ar–AgBr have been observed in frequency range 6–20 GHz using a pulsed jet cavity Fourier transform microwave spectrometer. All are linear rather rigid ground vibrational state, with Ar–Ag stretching estimated as ∼140 cm−1. Isotopic data used to calculate an r0 structure for while Ar–AgCl partial substitution structures also obtained. To reduce zero-point effects double method (rd) was employed Ar–AgBr. bond distance has found be...

Atropisomers have inspired chemists and biologists for decades due to their chiral structures associated biological properties. However, most of atropisomers reported so far arise in highly substituted biaryls related compounds, other types been rarely observed. Here we report a new type atropisomerism ortho-tetrahydrophthalimide functional 1,3-benzoxazine family, where the is evident from NMR spectra, with branching ratio atropisomeric configurations invariant measurement temperatures....

The rotational spectra of the complexes Ar–AuF and Ar–AuBr have been observed in frequency range 7–22 GHz using a pulsed-jet cavity Fourier transform microwave spectrometer. Both are linear rather rigid ground vibrational state, with Ar–Au stretching estimated as ∽200 cm−1. Isotopic data used to calculate an r0 structure for while only estimation geometry could be made. Ab initio calculations at MP2 level theory model geometries frequencies well predict bond energy ∽60 kJ mol−1. Au nuclear...

Novel ortho -phthalimide-benzoxazines containing acetylene have been designed and their corresponding thermosets exhibit excellent thermal stability although the expected benzoxazole cyclization at a much higher temperature did not take place.

ADVERTISEMENT RETURN TO ISSUEPREVCommunicationNEXTConfirmation of the Existence Gold(I) Fluoride, AuF: Microwave Spectrum and StructureCorey J. Evans Michael C. L. GerryView Author Information Department Chemistry, The University British Columbia, 2036 Main Mall, Vancouver, Canada V6T 1Z1 Cite this: Am. Chem. Soc. 2000, 122, 7, 1560–1561Publication Date (Web):February 4, 2000Publication History Received3 November 1999Published online4 February 2000Published inissue 1...

High-performance aromatic polymers have excellent thermal, mechanical, and electrical properties are lightweight, but it is highly challenging to deliver outstanding performances while still maintaining good processability of the precursors. Here, a new family small-molecule benzoxazine resins with ortho-maleimide functionality reported, which strikes an exceptional balance between performance. The attributed twisted molecular configurations ortho-maleimide-substituted benzoxazines, prevent...

Rotational spectra of OC−AuX (X = F, Cl, Br) have been measured in the frequency range 5−21 GHz, using a pulsed jet cavity Fourier transform microwave spectrometer. The molecules were prepared by ablating Au metal with Nd:YAG laser and allowing vapor to react CO plus halide precursor contained Ar backing gas jets. For OC−AuCl OC−AuBr these are first high-resolution spectroscopic measurements; for OC−AuF observations any kind. All three linear. constants, centrifugal distortion nuclear...

Three-dimensional (3D) multivariate Fourier Transform Infrared (FTIR) image maps of tissue sections are presented. A villoglandular adenocarcinoma from a cervical biopsy with number interesting anatomical features was used as model system to demonstrate the efficacy technique. Four FTIR images recorded using focal plane array detector adjacent were stitched together MATLAB® routine and placed in single data matrix for analysis Cytospec™. Unsupervised Hierarchical Cluster Analysis (UHCA)...

Calculations on the He...MX, Ne...MX, and Ar...MX (M = Cu, Ag, Au; X F, Cl) complexes at CCSD CCSD(T) levels of theory have been carried out. The geometries Ar-MF are in good agreement to those determined via microwave spectroscopy. RG...MX (RG He, Ne, Ar) dissociation energies for these evaluated by extrapolation complete basis set limit. importance inclusion diffuse functions discussed with comparison recent work. For He...CuF He...AuF complexes, found be significant, approximately 26 kJ...

The pure rotational spectrum of platinum monocarbonyl, PtCO, has been measured between 6500 and 20 000 MHz, using a cavity pulsed jet Fourier transform microwave spectrometer. molecules were prepared by laser ablation Pt in the presence CO contained Ar backing gas jet. Spectra nine isotopic species have used to determine molecular geometry. centrifugal distortion constants agree well with those calculated from literature force field. 195Pt nuclear spin−rotation constant estimate shielding its span.

Infrared spectra of Li(NH3)(n) clusters as a function size are reported for the first time. Spectra have been recorded in N-H stretching region n=4-->7 using mass-selective photodissociation technique. For n=4 cluster, three distinct IR absorption bands seen over relatively narrow region, whereas larger yield additional features at higher frequencies. Ab initio calculations carried out support these experiments specific cases and 5 various isomers clusters. The observed spectrum Li(NH3)(4)...

The pure rotational spectra of Sc79Br and Sc81Br have been measured in two vibrational states (v=0 1) the 5–24 GHz spectral region, using a cavity pulsed jet Fourier transform microwave spectrometer. samples were prepared by ablating Sc metal presence Br2 contained Ar backing gas jet. equilibrium internuclear distance re has determined along with estimates for harmonic vibration frequency ωe dissociation energy, De. Nuclear quadrupole coupling constants spin–rotation both Br. ionic character...