DIPOLE POLARIZABILITIES AND FIRST HYPERPOLARIZABILITIES OF E-4-AMINE-TRANS-1,3-BUTADIENYL-(1 ',2 '-DIHYDROXIBENZENE) ESTERS OF BORON, ALUMINUM AND GALLIUM.

作者：Procopio Marcia Barsottelli^*; Cesar Amary

来源：Quimica Nova, 2009, 32(5): 1157-1163.

• dipole (hyper)polarizabilities
• boronates
• aluminates and galiates
• Hartree-Fock calculations

DIPOLE POLARIZABILITIES AND FIRST HYPERPOLARIZABILITIES OF E-4-AMINE-TRANS-1,3-BUTADIENYL-(1',2'-DIHYDROXIBENZENE) ESTERS OF BORON, ALUMINUM AND GALLIUM. Static electric dipole polarizabilities and first hyperpolarizabilites have been calculated for the title molecules and their 3' and 4'-nitro derivatives at ab-initio Hartree-Fock/6-31G(d,p) level. The influence of the pivotal p vacant 3A elements ( B, Al or Ga) substitution on the electrical properties of these molecules is detailed. The axial vector components of the first hyperpolarizabilities beta(0) of the push-pull 4'-nitro derivatives, -18.2x10(-32) esu ( B), -21.1x10(-32) esu ( Al) and -20.8x10(-32) esu ( Ga) are calculated to be as much as fourfold larger then that calculated for the p-nitroaniline, a reference organic molecule for comparison for this type of molecular property.

• 出版日期2009