A Halomethane Thermochemical Network from iPEPICO Experiments and Quantum Chemical Calculations
نویسندگان
چکیده
منابع مشابه
A halomethane thermochemical network from iPEPICO experiments and quantum chemical calculations.
Internal energy selected halomethane cations CH(3)Cl(+), CH(2)Cl(2)(+), CHCl(3)(+), CH(3)F(+), CH(2)F(2)(+), CHClF(2)(+), and CBrClF(2)(+) were prepared by vacuum ultraviolet photoionization, and their lowest energy dissociation channel studied using imaging photoelectron photoion coincidence spectroscopy (iPEPICO). This channel involves hydrogen atom loss for CH(3)F(+), CH(2)F(2)(+), and CH(3)...
متن کاملHigh-Level Quantum Chemical Calculations of Ozone-Water Complexes
The structural and energetic characteristics of O3–H2O complexes have been investigated by means of B3LYP, MP2, MP4(SDTQ), CCSD(T) and QCISD(T) methods in conjunction with the AUG-cc-pVDZ and AUG-cc-pVTZ basis sets. Six conformers were found for the O3–H2O complex. Two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional O∙∙∙H hyd...
متن کاملRaman Optical Activity and Raman Spectra of Amphetamine Species—Quantum Chemical Model Calculations and Experiments
Theoretical calculations and preliminary measurements of vibrational Raman optical activity (ROA) spectra of different species of amphetamine (amphetamine and amphetamine-H) are reported for the first time. The quantum chemical calculations were carried out as hybrid ab initio DFT-molecular orbital calculations by use of the Gaussian 03W program, based on complete geometry minimizations of the ...
متن کاملQuantum Chemical Study of the Thermochemical Properties of Organophosphorous Compounds.
Organophosphorous compounds are involved in many toxic compounds such as fungicides, pesticides, or chemical warfare nerve agents. The understanding of the decomposition chemistry of these compounds in the environment is largely limited by the scarcity of thermochemical data. Because of the high toxicity of many of these molecules, experimental determination of their thermochemical properties i...
متن کاملMechanism of tungsten-dependent acetylene hydratase from quantum chemical calculations.
Acetylene hydratase is a tungsten-dependent enzyme that catalyzes the nonredox hydration of acetylene to acetaldehyde. Density functional theory calculations are used to elucidate the reaction mechanism of this enzyme with a large model of the active site devised on the basis of the native X-ray crystal structure. Based on the calculations, we propose a new mechanism in which the acetylene subs...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2012
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp307941k