全部文献期刊学位论文会议报纸专利标准年鉴图书|学者科研项目
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作者:Nurettin Menges , İshak Bildirici
来源:[J].Journal of Chemical Sciences(IF 1.298), 2017, Vol.129 (6), pp.741-752Springer
摘要:Aromaticity of pyrazolopyridazin(on)es was investigated using NICS(0), NICS(1), NICSzz(1), FIPC-NICS and HOMA aromaticity indexes and it was observed that aromaticity of pyridazin(on)es was amenable to aromaticity of pyrazole and vice versa. Some tautomeric forms of pyridazinone ...
作者:Mihai V. Putz
来源:[J].International Journal of Molecular Sciences(IF 2.464), 2010, Vol.11 (4), pp.1269DOAJ
摘要:A new aromaticity definition is advanced as the compactness formulation through the ratio between atoms-in-molecule and orbital molecular facets of the same chemical reactivity property around the pre- and post-bonding stabilization limit, respectively. Geometrical reactivity ...
作者:Q. Jin , B. Jin , F. K. Jin
来源:[J].Journal of Structural Chemistry(IF 0.575), 2017, Vol.58 (7), pp.1286-1295Springer
摘要:The equilibrium geometries, electronic properties, and aromaticity of tungsten low-fluoride W3F 3 +/− clusters and their half-sandwich-type W3F3X (X = Li, Na, K) and W3F3Y+ (Y = Be, Mg, Ca...
作者:B. Jin , Q. Jin , F. K. Jin
来源:[J].Journal of Structural Chemistry(IF 0.575), 2017, Vol.58 (7), pp.1275-1285Springer
摘要:... A detailed molecular orbital (MO) analysis reveals that the Re3F2+3 ( D 3 h , 3 A′ 1) dication possesses multiple (πF and partial δRe) aromaticity that is respectively responsible f...
作者:Sridhar Sahu , Alok Shukla
来源:[J].Nanoscale Research Letters(IF 2.524), 2010, Vol.5 (4), pp.714-719Springer
摘要:... We also argue that one can deduce the aromaticity of the cluster from the optical absorption and static polarizability results.
作者:Ankita Puri , Raakhi Gupta
来源:[J].Molecules(IF 2.428), 2016, Vol.21 (8)DOAJ
摘要:... We have now investigated the effect of mono- and poly-CH/P exchange(s) on the aromaticity of the tropylium ion. For this purpose, the parameters based on the geometry and magnetic properties, namely bond equalization, aromatic stabilization energies (ASE), Nucleus-Independe...
作者:Omid Rezvani Rad , Alireza Nowroozi
来源:[J].Structural Chemistry(IF 1.772), 2017, Vol.28 (4), pp.1141-1149Springer
摘要:... Second, a set of aromaticity indices such as the harmonic oscillator model of aromaticity (HOMA), the nucleus-independent chemical shift (NICS), the para delocalization index (PDI), and the average two-center index (ATI) were applied to evaluate the significance of the aromaticity...
作者:Giovanni Finoto Caramori , Kleber Thiago de Oliveira
来源:[J].Química Nova(IF 0.737), 2009, Vol.32 (7), pp.1871-1884DOAJ
摘要:In this paper the evolution of the concept of aromaticity is discussed. It considers not only historical aspects of the aromaticity concept but also the different criteria (theoretical and experimental) that have appeared to explain the properties of the ...
作者:Lu Han , Linbo Qian , Jingchun Yan ...
来源:[J].Environmental Science and Pollution Research(IF 2.618), 2017, Vol.24 (6), pp.5554-5565Springer
摘要:...51 h −1 ) were proportional to the high aromaticity and/or low polarity of biochars and the strong hydrophobicity of the COCs. The saturated adsorption capacity for the COCs was followed by the order of RH500 > CS500 > CS700 > CS300. RH500 showed the highest adsorption c...
作者:Irina V. Omelchenko , Oleg V. Shishkin , Leonid Gorb ...
来源:[J].Structural Chemistry(IF 1.772), 2016, Vol.27 (1), pp.101-109Springer
摘要:Abstract(#br)Aromaticity and conformational flexibility of the series of five-membered monoheterocycles with group 14–16 heteroatoms, having one or two lone pairs, were studied with ab initio methods using NICS, ASE and I 5 indices. For non-planar molecules like ...

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