Skeletal Rearrangements of the C240 Fullerene: Efficient Topological Descriptors for Monitoring Stone–Wales Transformations

Stonewales Transformation Paths in Fullerene C 60

The mechanisms of formation of a metastable defect isomer of fullerene C 60 due to the Stone-Wales transformation are theoretically studied. It is demonstrated that the paths of the " dynamic " Stone-Wales transformation at a high (sufficient for overcoming potential barriers) temperature can differ from the two " adiabatic " transformation paths discussed in the literature. This behavior is du...

nano-rods zno as an efficient catalyst for the synthesis of chromene phosphonates, direct amidation and formylation of amines

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Improved model for fullerene C60 solubility in organic solvents based on quantum-chemical and topological descriptors

Fullerenes are sparingly soluble in many solvents. The dependence of fullerene’s solubility on molecular structure of the solvent must be understood in order to manage efficiently this class of compounds. To find such dependency ab initio quantum-chemical calculations in combination with quantitative structure–property relationship (QSPR) tool were used to model the solubility of fullerene C60 ...

Application of topological and physicochemical descriptors: QSTR analysis of the toxicity of benzene derivatives

study of cohesive devices in the textbook of english for the students of apsychology by rastegarpour

this study investigates the cohesive devices used in the textbook of english for the students of psychology. the research questions and hypotheses in the present study are based on what frequency and distribution of grammatical and lexical cohesive devices are. then, to answer the questions all grammatical and lexical cohesive devices in reading comprehension passages from 6 units of 21units th...