Molecular electronic structure of subphthalocyanine macrocycles

Abstract

<jats:p> Quantum chemical calculations at semiempirical (MNDO methods) and ab initio (6-31G and STO-3G basis ses) levels have been performed on boron(III) subphthalocyanines 1-10. Theoretical calculations predict a cone-shaped structure for these compounds independently of the kind of peripheral substitution and even of compositional changes in the central region of the macrocycle (for example, substitution of the boron atom by two hydrogens). The theoretical calculations are in excellent agreement with previous X-ray determinations. </jats:p>

Structural Modulation of the Dipolar−Octupolar Contributions to the NLO Response in Subphthalocyanines

“…Molecular and Electronic Structures. The DFT optimized structures of the trinitrosubphthalocyanines 1 − 4 have the strained pyramid-shape configuration that has been observed experimentally by X-ray diffraction. , The geometrical parameters obtained in the present calculations are in general agreement with those reported previously. − A representative selection of the calculated values may be found in Table , along with those corresponding to the unsubstituted SubPc.…”

Structural Modulation of the Dipolar−Octupolar Contributions to the NLO Response in Subphthalocyanines

“…Molecular and Electronic Structures. The DFT optimized structures of the trinitrosubphthalocyanines 1 − 4 have the strained pyramid-shape configuration that has been observed experimentally by X-ray diffraction. , The geometrical parameters obtained in the present calculations are in general agreement with those reported previously. − A representative selection of the calculated values may be found in Table , along with those corresponding to the unsubstituted SubPc.…”

Subphthalocyanines and Subnaphthalocyanines: Nonlinear Quasi-Planar Octupolar Systems with Permanent Polarity

“…Figure displays the ground-state optimized structures of SubPcs and SubNcs that are in agreement with previous reports. − Both the SubPc and the SubNc have the nonplanar pyramid-shaped structural arrangement that characterizes the three isoindole macrocycles. Table shows the values of some selected geometrical parameters.…”

Adsorption and two-dimensional phases of a large polar molecule: Sub-phthalocyanine on Ag(111)

“…This results in a calculated axial permanent dipole moment of 1.0 eÅ, which agrees well with the experimental value of 1.1 eÅ. 22 The molecular arrangements on the substrate were studied by means of a homebuilt STM, operating at room temperature. All STM images were obtained in the constant-current mode by recording the vertical tip movement.…”

Structural Modulation of the Dipolar−Octupolar Contributions to the NLO Response in Subphthalocyanines

“…Molecular and Electronic Structures. The DFT optimized structures of the trinitrosubphthalocyanines 1 − 4 have the strained pyramid-shape configuration that has been observed experimentally by X-ray diffraction. , The geometrical parameters obtained in the present calculations are in general agreement with those reported previously. − A representative selection of the calculated values may be found in Table , along with those corresponding to the unsubstituted SubPc.…”

Subphthalocyanines and Subnaphthalocyanines: Nonlinear Quasi-Planar Octupolar Systems with Permanent Polarity

“…Figure displays the ground-state optimized structures of SubPcs and SubNcs that are in agreement with previous reports. − Both the SubPc and the SubNc have the nonplanar pyramid-shaped structural arrangement that characterizes the three isoindole macrocycles. Table shows the values of some selected geometrical parameters.…”

Adsorption and two-dimensional phases of a large polar molecule: Sub-phthalocyanine on Ag(111)

“…This results in a calculated axial permanent dipole moment of 1.0 eÅ, which agrees well with the experimental value of 1.1 eÅ. 22 The molecular arrangements on the substrate were studied by means of a homebuilt STM, operating at room temperature. All STM images were obtained in the constant-current mode by recording the vertical tip movement.…”

Structural Modulation of the Dipolar−Octupolar Contributions to the NLO Response in Subphthalocyanines

“…Molecular and Electronic Structures. The DFT optimized structures of the trinitrosubphthalocyanines 1 − 4 have the strained pyramid-shape configuration that has been observed experimentally by X-ray diffraction. , The geometrical parameters obtained in the present calculations are in general agreement with those reported previously. − A representative selection of the calculated values may be found in Table , along with those corresponding to the unsubstituted SubPc.…”

Subphthalocyanines and Subnaphthalocyanines: Nonlinear Quasi-Planar Octupolar Systems with Permanent Polarity

“…Figure displays the ground-state optimized structures of SubPcs and SubNcs that are in agreement with previous reports. − Both the SubPc and the SubNc have the nonplanar pyramid-shaped structural arrangement that characterizes the three isoindole macrocycles. Table shows the values of some selected geometrical parameters.…”

Adsorption and two-dimensional phases of a large polar molecule: Sub-phthalocyanine on Ag(111)

“…This results in a calculated axial permanent dipole moment of 1.0 eÅ, which agrees well with the experimental value of 1.1 eÅ. 22 The molecular arrangements on the substrate were studied by means of a homebuilt STM, operating at room temperature. All STM images were obtained in the constant-current mode by recording the vertical tip movement.…”