کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395071 | 1505655 | 2011 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Thermochemistry of mono- and disubstituted acetylenes and polyynes at the Gaussian-4 level of theory
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Thermochemistry of mono- and disubstituted acetylenes and polyynes at the Gaussian-4 level of theory Thermochemistry of mono- and disubstituted acetylenes and polyynes at the Gaussian-4 level of theory](/preview/png/5395071.png)
چکیده انگلیسی
Gas phase enthalpies of formation at 298.15Â K and 1Â atm (ÎfH(g)â) and adiabatic ionization energies (AIEs) were calculated at the Gaussian-4 (G4) level of theory for a suite of mono- and disubstituted acetylenes and polyynes. ÎfH(g)â were estimated for 167 acetylene derivatives, of which only 16 had previously reported experimental values. Of the 122 acetylenes with G4 estimated AIEs, 30 compounds had available experimental characterization for comparison. Excellent agreement with thermochemical accuracy was obtained between G4 ÎfH(g)â and AIEs and corresponding high quality experimental data and prior high-level theoretical estimates. The findings extend the existing thermochemical database on this important class of compounds to a range of derivatives without prior high level theoretical calculations or experimental reports.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 970, Issues 1â3, 1 September 2011, Pages 15-22
Journal: Computational and Theoretical Chemistry - Volume 970, Issues 1â3, 1 September 2011, Pages 15-22
نویسندگان
Sierra Rayne, Kaya Forest,