F. Shafiei
Islamic Azad Univ
[ 1 ] - QSPR study on benzene derivatives to some physico-chemical properties by using topological indices
QSPR study on benzene derivatives have been made using recently introduced topological methodology. In this study the relationship between the Randic' (x'), Balaban (J), Szeged (Sz),Harary (H), Wiener (W), HyperWiener and Wiener Polarity (WP) to the thermal energy (Eth), heat capacity (CV) and entropy (S) of benzene derivatives is represented. Physicochemical properties are taken from the quant...
[ 2 ] - Relationship between topological indices and thermodynamic properties and of the monocarboxylic acids applications in QSPR
Topological indices are the numerical value associated with chemical constitution purporting for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. Graph theory is a delightful playground for the exploration of proof techniques in Discrete Mathematics and its results have applications in many areas of sciences. One of the useful indic...
[ 3 ] - Quantitative Structure-Property Relationship to Predict Quantum Properties of Monocarboxylic Acids By using Topological Indices
Abstract. Topological indices are the numerical value associated with chemical constitution purporting for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. Graph theory is a delightful playground for the exploration of proof techniques in Discrete Mathematics and its results have applications in many areas of sciences. A graph is a ...
[ 4 ] - The use of topological indices to predict thermodynamic properties of amino acids derivatives
In the present investigation the applicability of various topological indices are tested for the QSPR study on 80 amino acids derivatives. Relationship between the Randic' (1X), Balaban (J), Szeged (Sz), Harary (H), Wiener (W), Hyper-Wiener (WW) and Wiener Polarity (WP) indices to the thermodynamic Properties such as thermal energy Eth (J/mol) and heat capacity (CV J/mol. K) of amino acids is r...
[ 5 ] - QSAR models to predict physico-chemical Properties of some barbiturate derivatives using molecular descriptors and genetic algorithm- multiple linear regressions
In this study the relationship between choosing appropriate descriptors by genetic algorithm to the Polarizability (POL), Molar Refractivity (MR) and Octanol/water Partition Coefficient (LogP) of barbiturates is studied. The chemical structures of the molecules were optimized using ab initio 6-31G basis set method and Polak-Ribiere algorithm with conjugated gradient within HyperChem 8.0 environ...
[ 6 ] - پیشگویی سمیت و ضریب توزیع اکتانول-آب آفت کشهای آلی کلردار با استفاده ازتوصیف گرهای مولکولی و روش‌های الگوریتم ژنتیک و رگرسیون خطی چند متغیره
در این تحقیق ازمطالعه ارتباط کمی ساختار- فعالیت (QSAR) جهت پیشگویی فعالیتهای آفت کشهای آلی کلردار استفاده شد. ابتدا به کمک نرم‌افزارگوس ویو 05 ساختار شیمیایی تمام مولکول‌های مورد مطالعه رسم گردید و سپس بهینهسازی با نرم‌افزار گوسین 09 و روش هارتری-فاک و سری پایه G* 31-6 انجام پذیرفت. خواص فیزیکی- شیمیایی نظیر سمیت(logLD50) وضریب توزیع اکتانول-آب (logP) از منابع معتبر علمی بهدست...
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