نتایج جستجو برای: hückel theory

تعداد نتایج: 782529  

Journal: :The European Physical Journal D 2000

Journal: :Science 2010
Kai Abersfelder Andrew J P White Henry S Rzepa David Scheschkewitz

Benzene represents the showcase of Hückel aromaticity. The silicon analog, hexasilabenzene, has consequently been targeted for decades. We now report an intensely green isomer of Si6R6 (R being 2,4,6-triisopropylphenyl) with a tricyclic structure in the solid state featuring silicon atoms with two, one, and no substituents outside the ring framework. The highly dispersed 29Si nuclear magnetic r...

Journal: :Proceedings of the National Academy of Sciences of the United States of America 1983
K S Pitzer Y G Li

It is shown that a very simple semiempirical equation represents quite accurately the thermodynamic properties of aqueous sodium chloride from 373 to 823 K. The equation comprises one Margules term and a Debye-Hückel term. Just the one Margules parameter is freely adjustable because the Debye-Hückel parameter is determined by the properties of water. The equation is valid from the saturation co...

Journal: :Chemical & pharmaceutical bulletin 2009
Yingli Wang Xiancheng Zhan Chaoqun Xiang Jia Chen Lan Cao Manzhou Hou Linli Li Chengrong Li

According to thermodynamic principle, the critical relative humidity of electrolytes is closely related to their solubility. The authors explored the relationship theoretically and calculated the critical relative humidity of 21 electrolytes in the light of Raoult's law, modified Debye-Hückel model and extended non-random two liquid (NRTL) model from their solubility. The results indicate that ...

Journal: :Chemistry 2016
Jordi Poater Miquel Solà Clara Viñas Francesc Teixidor

A direct connection is established between three-dimensional aromatic closo boron hydride clusters and planar aromatic [n]annulenes for medium and large boron clusters. In particular, the results prove the existence of a link between the two-dimensional Hückel rule, as followed by aromatic [n]annulenes, and Wade-Mingos' rule of three-dimensional aromaticity, as applied to the aromatic [Bn Hn ](...

Journal: :Química Nova 2021

In this study, we investigate the effects of nitrogen and boron dopants on properties phenalene/phenalenyl systems based Hückel theory by using Hueckel Molecular Orbital software. The configurations are graphitic, pyridinic, pyrrolic. electronic configuration bare phenalene confirms delocalization π electrons radical molecule, which is in good agreement with results previous studies. Dopant typ...

Journal: :Bulletin of the Chemical Society of Japan 1980

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