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
1,2-Bis(4-hydroxy-3-methoxyphenyl)ethane,a by-product formed from synthesis reaction of vanillyl nonanoate,is separated by silica-gel column chromatography and characterized by 1HNMR,13CNMR and MS.
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.
文摘1,2-Bis(4-hydroxy-3-methoxyphenyl)ethane,a by-product formed from synthesis reaction of vanillyl nonanoate,is separated by silica-gel column chromatography and characterized by 1HNMR,13CNMR and MS.
