The artificial neural network method is utilized to study the correlation between the overall hydrogen- bond basicity ( ) values of 231 diverse compounds and their quantum chemical parameters. There are nonlinear rela...The artificial neural network method is utilized to study the correlation between the overall hydrogen- bond basicity ( ) values of 231 diverse compounds and their quantum chemical parameters. There are nonlinear relationships of the values with the quantum chemical parameters. The BP neural networks can predict the values when the neural units of the input layers are the quantum chemical parameters. The structures of the BP neural networks or the quantum chemical parameters are different when the compounds belong to different classes.展开更多
AM 1 and PM 3 SCF MO calculation have been performed to obtain molecular geometries of 7 1 isopropyl silacyclohexane based liquid crystal compounds biphenyl ethane series by energy gradient completed optimization.For ...AM 1 and PM 3 SCF MO calculation have been performed to obtain molecular geometries of 7 1 isopropyl silacyclohexane based liquid crystal compounds biphenyl ethane series by energy gradient completed optimization.For all optimized configurations,there is no imaginary frequency in vibrational analysis.The stable configuration,electronic structure,and some molecular properties of title compounds(heat of formation,dipole moment and energy level of frontal molecule orbital,etc) are frist reported.The calculated results are fully discussed with rspect to the organic structure theory.展开更多
文摘The artificial neural network method is utilized to study the correlation between the overall hydrogen- bond basicity ( ) values of 231 diverse compounds and their quantum chemical parameters. There are nonlinear relationships of the values with the quantum chemical parameters. The BP neural networks can predict the values when the neural units of the input layers are the quantum chemical parameters. The structures of the BP neural networks or the quantum chemical parameters are different when the compounds belong to different classes.
文摘AM 1 and PM 3 SCF MO calculation have been performed to obtain molecular geometries of 7 1 isopropyl silacyclohexane based liquid crystal compounds biphenyl ethane series by energy gradient completed optimization.For all optimized configurations,there is no imaginary frequency in vibrational analysis.The stable configuration,electronic structure,and some molecular properties of title compounds(heat of formation,dipole moment and energy level of frontal molecule orbital,etc) are frist reported.The calculated results are fully discussed with rspect to the organic structure theory.
