کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5431236 1508767 2017 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Kekulene: Structure, stability and nature of H•••H interactions in large PAHs
ترجمه فارسی عنوان
Kekulene: ساختار، ثبات و ماهیت HA؟ ¢ â؟ ¢؟ ¢ H تعاملات در PAH های بزرگ
کلمات کلیدی
Kekulene؛ هیدروکربن های چند حلقه ای معطر (PAHs)؛ Nheterocycles؛ محاسبات DFT؛ HA؟ ¢ â؟ ¢ â؟ ¢ H تعامل؛ تجزیه تجزیه انرژی (EDA)؛ H سلب
موضوعات مرتبط
مهندسی و علوم پایه شیمی طیف سنجی
چکیده انگلیسی

We have quantum chemically analyzed how the stability of small and larger polycyclic aromatic hydrocarbons (PAHs) is determined by characteristic patterns in their structure using density functional theory at the BLYP/TZ2P level. In particular, we focus on the effect of the nonbonded H
-
-
- H interactions that occur in the bay region of kinked (or armchair) PAHs, but not in straight (or zigzag) PAHs. Model systems comprise anthracene, phenanthrene, and kekulene as well as derivatives thereof. Our main goals are: (1) to explore how nonbonded H
-
-
- H interactions in armchair configurations of kinked PAHs affect the geometry and stability of PAHs and how their effect changes as the number of such interactions in a PAH increases; (2) to understand the extent of stabilization upon the substitution of a bay CH fragment by either C
- or N; and (3) to examine the origin of such stabilizing/destabilizing interactions.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Molecular Astrophysics - Volume 8, September 2017, Pages 19-26
نویسندگان
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