Distribution of atomic charges and negativity of aliphatic carboxylic acids.
نویسندگان
چکیده
منابع مشابه
Prediction of pKa Values for Aliphatic Carboxylic Acids and Alcohols with Empirical Atomic Charge Descriptors
Two quantitative pKa prediction models for aliphatic carboxylic acids and for alcohols were developed by multiple linear-regression (MLR) analysis with empirical atomic descriptors. The acid and alcohol molecules were described by a set of five and four atomic descriptors, respectively. For the pKa model of 1122 aliphatic carboxylic acids, the squared correlation coefficient is 0.813 with a sta...
متن کاملZirconium Dodecylphosphonate: Selective and Constructive Catalyst for Preparation of 2-Alkyl Benzoxazoles from Aliphatic Carboxylic Acids
In this study, zirconium dodecylphosphonate was synthesized by the reported method in scientific literature. 2-Alkylbenzoxazoles were prepared from aliphatic carboxylic acids and 2-aminophenol in the presence of this catalyst under solvent-free conditions at 100°C. Their structures were recognized by IR, 1H NMR, and 13C NMR. Then, we used aromatic carboxylic acids in t...
متن کاملPrediction of toxicity of aliphatic carboxylic acids using adaptive neuro-fuzzy inference system
Toxicity of 38 aliphatic carboxylic acids was studied using non-linear quantitative structure-toxicityrelationship (QSTR) models. The adaptive neuro-fuzzy inference system (ANFIS) was used to construct thenonlinear QSTR models in all stages of study. Two ANFIS models were developed based upon differentsubsets of descriptors. The first one used log ow K and LUMO E as inputs and had good predicti...
متن کاملDecarboxylative Fluorination of Aliphatic Carboxylic Acids via Photoredox Catalysis.
The direct conversion of aliphatic carboxylic acids to the corresponding alkyl fluorides has been achieved via visible light-promoted photoredox catalysis. This operationally simple, redox-neutral fluorination method is amenable to a wide variety of carboxylic acids. Photon-induced oxidation of carboxylates leads to the formation of carboxyl radicals, which upon rapid CO2-extrusion and F(•) tra...
متن کاملprediction of toxicity of aliphatic carboxylic acids using adaptive neuro-fuzzy inference system
toxicity of 38 aliphatic carboxylic acids was studied using non-linear quantitative structure-toxicityrelationship (qstr) models. the adaptive neuro-fuzzy inference system (anfis) was used to construct thenonlinear qstr models in all stages of study. two anfis models were developed based upon differentsubsets of descriptors. the first one used log ow k and lumo e as inputs and had good predicti...
متن کاملذخیره 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 Japan Institute of Light Metals
سال: 1992
ISSN: 0451-5994
DOI: 10.2464/jilm.42.16