Aromaticity and Electronic Structure

نویسندگان

چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes.

With the help of the recently developed SIESTA-pole (Spanish Initiative for Electronic Simulations with Thousands of Atoms) - PEXSI (pole expansion and selected inversion) method [L. Lin, A. García, G. Huhs, and C. Yang, J. Phys.: Condens. Matter 26, 305503 (2014)], we perform Kohn-Sham density functional theory calculations to study the stability and electronic structure of hydrogen passivated...

متن کامل

Didehydrophenanthrenes: structure, singlet-triplet splitting, and aromaticity.

In this work, we explore the geometries, relative stabilities, singlet-triplet (S-T) splittings, and local aromaticities of the 25 possible didehydrophenanthrenes (DDPs) at the BLYP/6-31G(d) level. The main aim is to understand their molecular structure and stability in terms of the electronic structure. To this end, we analyze the changes induced by didehydrogenation in molecular structure and...

متن کامل

Stepwise deprotonation of sumanene: electronic structures, energetics and aromaticity alterations.

The first comprehensive theoretical investigation of structural, energetic, and electronic changes in a sumanene skeleton, C21H12, upon a step-wise deprotonation process is performed. This study is complemented by a detailed consideration of aromaticity in target bowl-shaped systems, including neutral sumanene and its three deprotonated anions, namely C21H111-, C21H102-, and C21H93-. In order t...

متن کامل

Chemical Bonding and Aromaticity From Electronic Delocalization Descriptors

Red wine contains a complex mixture of bioactive compounds, including flavonols, monomeric and polymeric flavan-3-ols, highly colored anthocyanins, as well as phenolic acids and the stilbene polyphenol, trans-resveratrol. Some of these compounds, particularly resveratrol, appear to have health benefits. In particular, resveratrol exhibits also therapeutic potential for cancer chemoprevention as...

متن کامل

Structure, stability, edge states, and aromaticity of graphene ribbons.

We determine the stability, the geometry, the electronic, and magnetic structure of hydrogen-terminated graphene-nanoribbon edges as a function of the hydrogen content of the environment by means of density functional theory. Antiferromagnetic zigzag ribbons are stable only at extremely low ultravacuum pressures. Under more standard conditions, the most stable structures are the mono- and dihyd...

متن کامل

ذخیره 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: Journal of Synthetic Organic Chemistry, Japan

سال: 1970

ISSN: 0037-9980,1883-6526

DOI: 10.5059/yukigoseikyokaishi.28.414