Dehydrotoluene | C7H6 | CID 12307917 - PubChem
2007年2月7日 · Dehydrotoluene | C7H6 | CID 12307917 - structure, chemical names, physical and chemical properties, classification, patents, literature, biological activities, safety/hazards/toxicity information, supplier lists, and more.
Formula Browser - NIST Chemistry WebBook
Formula Browser. Formulas which begin with C 7 H 6. All formulas are in Hill order. C 7 H 6 (Bicyclo [3.2.0]hepta-1,4,6-triene) C 7 H 6 (Cyclopropane,cis-1,2-diethynyl-) C 7 H 6 (Bicyclo [4.1.0]hepta-1,3,5-triene) C 7 H 6 (1,3-Cyclopentadiene, 5-ethenylidene-) C 7 H 6 (Cyclopropane, trans-1,2-diethynyl-) C 7 H 6 (Cyclopropane, 1,1-diethynyl-)
The C7H6 Potential Energy Surface Revisited: Relative Energies …
1996年2月14日 · Comparison of computed and experimental IR spectra for CHTE and monodeuterated isotopomers; computed IR spectra for BCT and BCT - 7 - d; figures showing the (U)HF, (U)MP2, and B3LYP geometries of all C 7 H 6 stationary points; and a table with the corresponding relative energies (10 pages).
methylbenzene | C7H6 - ChemSpider
methylbenzene. Molecular formula: C 7 H 6. Average mass: 90.125. Monoisotopic mass: 90.048047. ChemSpider ID: 95621671.
Experimental and Kinetic Modeling Evidences of a C7H6 Pathway …
2009年9月18日 · As suggested by recent theoretical studies, benzyl radical (C 7 H 7) dissociation into fulvenallene (C 7 H 6) + H and the reaction between C 7 H 6 and H giving cyclopentadienyl radical and acetylene have been included into the model.
Rearrangements of C7H6 Isomers: Computational Studies of the ...
1997年6月27日 · The structures of several bicyclo[3.2.0] isomers on the C7H6 potential energy surface, and the transition states which interconnect them, have been fully optimized using density functional theory (BLYP/6-31G*).
Photodissociation dynamics of fulvenallene, C7H6 - RSC …
The photodissociation dynamics of isolated fulvenallene, the most stable C7H6 isomer, is investigated in a free jet. Fulvenallene, an intermediate in toluene combustion, is generated by flash pyrolysis from phthalide and excited between 255 and 245 nm into a ππ* state with high oscillator strengths. We show.
Analysis of the reactivity on the c7h6 potential energy surface
2011年7月14日 · The reactivity and decomposition kinetics on the C (7)H (6) potential energy surface (PES) were investigated, determining structures of stationary points at the B3LYP/6-31+G (d,p) level and energies at the CCSD (T)/cc-pVTZ level …
hept-1-en-4,6-diyne - NIST Chemistry WebBook
hept-1-en-4,6-diyne. Formula: C 7 H 6. Molecular weight: 90.1225. IUPAC Standard InChI: InChI=1S/C7H6/c1-3-5-7-6-4-2/h1,4H,2,6H2. IUPAC Standard InChIKey: XFEGAFDWMAGRPI-UHFFFAOYSA-N. Chemical structure: This structure is also available as a 2d Mol file or as a computed 3d SD file. The 3d structure may be viewed using Java or Javascript.
Photoionization of C7H6 and C7H5: Observation of the Fulvenallenyl ...
2011年7月11日 · At high pyrolysis temperatures, the C7H6 isomers may lose a hydrogen atom and yield the fulvenallenyl radical. Its ionization energy is confirmed at 8.20 ± 0.01 eV.