Prediction of the change in the heat capacity for vinyl polymers with quantum chemical descriptors;

The structural units of thirty-two polymethacrylates had been optimized and their quantum chemical descriptors had been obtained by DFT/6-31G(d) method.

Quantitative structure-activity relationship(QSAR) of the toxicity of some chloro-anilines and their structures was studied based on some quantum chemical descriptors derived by B3LYP methods.

Based upon various quantum-chemical descriptors as well as nonionic surfactants of different C-atoms in the hydrophobic alkyl chain,multiple linear regression analysis was carried out and the QSPR models were established.

Full optimization and frequency analysis of all structures have been performed using Gaussian94 software-package and a series of quantum chemical parameters have been obtained.

The molecular connectivity indices and quantum chemical parameters,as well as octanol/water partition coefficient( K ow )of these aromatics,were calculated and applied to the quantitative structure property relationship analysis for the K oc values.

Objective To investigate the relationship between overall hydrogen bond experimented acidity ∑α H 2 of compounds containing hydroxyl or carboxyl and their quantum chemistry parameters.

0 software, 6 quantum chemistry parameters for 24 anilines are calculated .

Nine quantum chemistry parameters of twelve chlorobenzenes and benzene were calculated by using MOPAC-AM1 method in Chemoffice 8.

The quantum-chemical descriptors and topological indices have been used in QSAR study of pyrones and the algorithms of "Stepwise regression" and "Leaps and bounds regression" are performed for selection of the variables.

Neutron dosimetry parameters for ~(18)O-ion on thick targets;