Theoretical studies on the one- and two-photon absorption of tetrabenzoporphyrins and phthalocyanines

Xin Zhou; Ai-Min Ren; Ji-Kang Feng; Xiao-Juan Liu
January 2004
Canadian Journal of Chemistry;Jan2004, Vol. 82 Issue 1, p19
Academic Journal
The one-photon absorption (OPA) properties of tetrabenzoporphyrins (TBPs) and phthalocyanines (Pcs) were studied using the semiempirical ZINDO method and time-dependent density functional theory (TDDFT), respectively. The compared results confirmed that the semiempirical ZINDO method was reasonably reliable when calculating the OPA of tetrabenzoporphyrins and phthalocyanines. On the basis of the OPA properties obtained from the ZINDO method, two-photon absorption (TPA) properties of two series of molecules were investigated, using ZINDO and sum-over-states (SOS) methods. The results showed that the TPA cross-sections of all molecules were in the range of 220.6 � 10�50 � 345.9 � 10�50 cm4�s�photon�1, which were in the same order of magnitude as the values reported in the literature. The relatively larger d(?) value for Pcs with respect to that for corresponding TBPs originates from larger intramolecular charge transfer, which can be characterized by the difference of dipole moment between S0 and S1 and the transition dipole moment between S1 and S5.


Related Articles

  • Molecular electronics: Reflections on charge transport. Heimel, Georg; Brédas, Jean-Luc // Nature Nanotechnology;Apr2013, Vol. 8 Issue 4, p230 

    The article discusses a study which demonstrated that the image charge effect, the interaction between charges passing through the molecular junction and their mirror images in the metal contacts, can be disentangled and reproducibly quantified. The image charge effect was observed by changing...

  • Electronic Absorption Spectra of Some Triazolopyrimidine Derivatives. Moustafa, Hussein; Shibl, M. F.; Hilal, Rifaat; Ali, Laila I.; Halim, Sheimaa Abdel // International Journal of Spectroscopy;2011, p1 

    The electronic absorption spectra of triazolo pyrimidine and some of its derivatives were measured in polar as well as nonpolar solvents. Assignment of the observed transitions is facilitated via molecular orbital calculations. Charge density distributions, dipole moments, and the extent of...

  • One- and two-photon Absorptions in asymmetrically substituted free-base porphyrins: A density functional theory study. Chandra Jha, Prakash; Minaev, Boris; Ågren, Hans // Journal of Chemical Physics;2/21/2008, Vol. 128 Issue 7, p074302 

    Electronic spectra and structures of a new family of free-base porphyrin (H2P) derivatives with 4-(diphenylamino)stilbene (DPAS) or 4,4′-bis-(diphenylamino)stilbene (BDPAS) asymmetric substituents, recently synthesized and studied by Drobizhev et al. [J. Phys. Chem. B 110, 9802 (2006)] are...

  • Theoretical study on the dual fluorescence of 2-(4-cyanophenyl)-N,N-dimethylaminoethane and its deactivation pathway. Chen, Xing; Zhao, Yi; Cao, Zexing // Journal of Chemical Physics;4/14/2009, Vol. 130 Issue 14, p144307 

    Low-lying singlet states and photophysical deactivation pathways of the electronically decoupled 2-(4-cyanophenyl)-N,N-dimethylaminoethane (PCN2NM) have been investigated by the density functional theory and CASSCF/CASPT2 approaches. PCN2NM in the ground state has two dominant configurations of...

  • The influence of self-consistency on nonlocal density functional calculations. Fan, Liangyou; Ziegler, Tom // Journal of Chemical Physics;5/1/1991, Vol. 94 Issue 9, p6057 

    A self-consistent nonlocal density functional method (NL-SCF) based on the gradient corrected exchange term by Becke [Phys. Rev. A 33, 2786(1988)] and a gradient corrected correlation term by Perdew [Phys. Rev. B 33, 8822(1986)] has been implemented into the hfs-lcao-program by Baerends et al....

  • Structure of a dipolar hard sphere fluid near a neutral hard wall. Tang, Zixiang; Scriven, L. E.; Davis, H. T. // Journal of Chemical Physics;3/15/1992, Vol. 96 Issue 6, p4639 

    The position-orientation distribution of a dipolar hard sphere fluid in contact with a neutral hard wall is studied using a density functional theory. Effects of hard sphere exclusions are incorporated in the excess hard sphere free energy density functional. Orientational correlations between...

  • Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene. Zalesny, Robert; Bulik, Ireneusz W.; Bartkowiak, Wojciech; Luis, Josep M.; Avramopoulos, Aggelos; Papadopoulos, Manthos G.; Krawczyk, Przemysław // Journal of Chemical Physics;12/28/2010, Vol. 133 Issue 24, p244308 

    In this study we report on the electronic and vibrational (hyper)polarizabilities of donor-acceptor-substituted azobenzene. It is observed that both electronic and vibrational contributions to the electric dipole first hyperpolarizability of investigated photoactive molecule substantially depend...

  • Long-range correction for tight-binding TD-DFT. Humeniuk, Alexander; Mitrić, Roland // Journal of Chemical Physics;2015, Vol. 143 Issue 13, p1 

    We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): First, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state Hamiltonian and similarly to the coupling matrix that enters the...

  • Charge transfer and dipole moments of polyatomic systems. Winkler, R.; Pantelides, S. T. // Journal of Chemical Physics;5/8/1997, Vol. 106 Issue 18, p7714 

    Studies the electric dipole moments of heteronuclear molecules due to electronic charge transfer among the constituent atoms. Earlier models for charge transfer and dipole moments; Charge transfer in density-functional theory (DFT); Dipole moments of small molecules.


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics