Structural and spectroscopic characterization of methyl isocyanate, methyl cyanate, methyl fulminate, and acetonitrile N-oxide using highly correlated ab initio methods
نویسندگان
چکیده
منابع مشابه
Highly correlated ab initio study of the far infrared spectra of methyl acetate.
Highly correlated ab initio calculations (CCSD(T)) are used to compute gas phase spectroscopic parameters of three isotopologues of the methyl acetate (CH(3)COOCH(3), CD(3)COOCH(3), and CH(3)COOCD(3)), searching to help experimental assignments and astrophysical detections. The molecule shows two conformers cis and trans separated by a barrier of 4457 cm(-1). The potential energy surface presen...
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Ab initio and DFT methods have been used to study the seven tautomeric forms of 5-methylcytosine molecule.The related tautomer in gas phase have been studied at HF/6-31G, HF/6-31G* and B3LYP/6-31G* levels oftheory. The structures,enthalpies,entropies,Gibbs free energies,relative tautomerization energies of tautomersand tautomeric equilibrium constants were compared and analyzed along with full ...
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High-level ab initio molecular orbital calculations are used to study the magnitude and origin of the penultimate unit effect in atom transfer radical polymerization (ATRP) of dimers involving the comonomers methyl acrylate (MA), methyl methacrylate (MMA), and propylene (P). The penultimate unit effects depend on the nature of the terminal unit and the halogen and can be significant, with the M...
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December 3, 1984 marks one of the deadliest chemical disasters of the world took place in Bhopal. The disaster took a toll of 3600 human lives and scores of pets almost instantly. Additional 200 000 people were exposed to the killer gas—methyl isocyanate and its intermediates—to varying degrees.1 Almost 27 years have gone by since occurrence of this tragic event, the health status of the affect...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2016
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4963186