کد مقاله کد نشریه سال انتشار مقاله انگلیسی ترجمه فارسی نسخه تمام متن
1230031 1495198 2017 12 صفحه PDF سفارش دهید دانلود کنید
عنوان انگلیسی مقاله ISI
Reactivity, vibrational spectroscopy, internal rotation and thermochemical aspects of methylarsine
ترجمه فارسی عنوان
واکنش پذیری، طیف سنجی ارتعاشی، چرخش داخلی و جنبه های ترمو شیمیایی methylarsine
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کلمات کلیدی
بازسازی تک سلولی؛ شارژ تجزیه و تحلیل؛ ضریب پارتیشن؛ جنبش
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
چکیده انگلیسی


• Internal rotational, unimolecular rearrangement and hydrogen release pathways
• Methylarsine isomerization and H2-elimination kinetic rate constants
• Heat of formation and ionization energy of CH3AsH2 and CH2AsH3
• Frontier orbitals, partition coefficient, charge distribution and bond order indexes
• Harmonic and anharmonic frequency accuracies in reproducing experimental values

The aim of this investigation was to perform a characterization of the spectroscopic and thermodynamic properties of methylarsine (CH3AsH2). Post-Hartree-Fock, 29 DFT methods and eight different composite methodologies were employed in these analyses. A comparison between harmonic and anharmonic frequency accuracies in reproducing the observable frequencies was performed here. In addition, the CH3AsH2 → CH2AsH3 isomerization barrier energy was estimated in 100 kcal mol− 1, whereas the H2-release routes barrier heights were in the 45–107 kcal mol− 1 range. A rate constant of 10− 66 s− 1 was predicted regarding the isomerization route, while the CH2AsH3 hydrogen elimination mechanism is faster than the methylarsine one. The transition state structure of the CH3AsH2 internal rotational barrier energy varied between 1.0 and 1.4 kcal mol− 1. For the CH2AsH3 internal rotation the estimated barrier heights varied 0.6–2.5 kcal mol− 1. The adiabatic ionization energy and the heat of formation each structure was also calculated here.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 171, 15 January 2017, Pages 383–394
نویسندگان
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