نتایج جستجو برای: Electrophilicity Iindex

تعداد نتایج: 392  

Journal: :journal of physical and theoretical chemistry 0
mehdi nabati chemistry department, faculty of science, azarbaijan shahid madani university, tabriz, iran mehrdad mahkam chemistry department, faculty of science, azarbaijan shahid madani university, tabriz, iran yaser gholizade atani mathematics department, faculty of science, azarbaijan shahid madani university, tabriz, iran

tetrahedrane is most strained and the smallest cage compound. it attracts organic chemists because ofits unusual bonding nature and highly symmetrical structure. however, many efforts to isolate theparent tetrahedrane have been unsuccessful because of the high reactivity and very short lifetimecaused by the strain in this molecule. modeling of molecules for determination of structuralproperties...

2012
Nazmul Islam Dulal C. Ghosh

Electrophilicity is an intrinsic property of atoms and molecules. It probably originates logistically with the involvement in the physical process of electrostatics of soaked charge in electronic shells and the screened nuclear charge of atoms. Motivated by the existing view of conceptual density functional theory that similar to electronegativity and hardness equalization, there should be a ph...

Journal: :IJCCE 2011
Ashutosh Kumar Gupta Arindam Chakraborty Santanab Giri Venkatesan Subramanian Pratim Kumar Chattaraj

In this paper, quantitative–structure–toxicity–relationship (QSTR) models are developed for predicting the toxicity of halogen, sulfur and chlorinated aromatic compounds. Two sets of compounds, containing mainly halogen and sulfur inorganic compounds in the first set and chlorinated aromatic compounds in the second, are investigated for their toxicity level with the aid of the conceptual Densit...

Journal: :The Journal of Physical Chemistry Letters 2010

Journal: :Environmental Health Perspectives 1999
H S Rosenkranz G Klopman Y P Zhang C Graham M H Karol

To evaluate the role of electrophilicity in the induction of allergic contact dermatitis (ACD) in humans, we compared the structure-activity relationship (SAR) model of ACD with those of electrophilic and nonelectrophilic subsets of chemicals in the ACD database. For these analyses, electrophilicity was defined as the potential of a chemical to induce mutations in Salmonella. It was found that ...

Journal: :The journal of physical chemistry. A 2012
Pratim Kumar Chattaraj Santanab Giri Soma Duley

In the literature, popular electronic structure principles regarding electronegativity, chemical hardness and electrophilicity concepts are available. It is undeniable that the equalization principles related to reactivity indexes such as electronegativity, hardness, and electrophilicity have been widely used to calculate the partial charges of atoms in a molecule. It is apparent that all such ...

Journal: :Physical chemistry chemical physics : PCCP 2015
Yasuhiro Shiraishi Masaya Nakamura Takayuki Hirai

We synthesized an indolium–coumarin dyad (1) and its derivatives with –Cl (2), –N(CH3)2 (3), or –NO2 (4) substituent, and used them for fluorometric detection of cyanide anions (CN(-)) in aqueous media. All of the dyads exhibit fluorescence enhancement by CN(-) via a nucleophilic interaction of CN(-) with the indolium carbon atoms. Their fluorescence response and selectivity to CN(-), however, ...

Journal: :Physical chemistry chemical physics : PCCP 2015
Alejandro Morales-Bayuelo Sudip Pan Julio Caballero Pratim K Chattaraj

The validity of maximum hardness, minimum electrophilicity and minimum polarizability principles is assessed to explain the phenomenon of torquoselectivity (inward and outward preference) in the conrotatory ring opening reactions of trans-3,4-dimethylcyclobutene into Z,Z- and E,E-butadienes and 3-formylcyclobutene into E- and Z-2,4-pentadienals. The hardness, average polarizability and electrop...

Journal: :Chemical communications 2005
Mariya V Kozytska Gregory B Dudley

The adjacent centres of electrophilicity and nucleophilicity lead to interesting chemical reactivity in the title reagent.

Mehdi Nabati, Mehrdad Mahkam, Yaser Gholizade Atani

Tetrahedrane is most strained and the smallest cage compound. It attracts organic chemists because ofits unusual bonding nature and highly symmetrical structure. However, many efforts to isolate theparent tetrahedrane have been unsuccessful because of the high reactivity and very short lifetimecaused by the strain in this molecule. Modeling of molecules for determination of structuralproperties...

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