Prediction of two-photon absorption properties for organic chromophores using time-dependent density-functional theory

Article Abstract:

Time-dependent density-functional theory (TDDFT) is applied to calculate one- and two-photon absorption spectra (related to linear and third-order optical responses, respectively) in a series of large donor-acceptor substituted conjugated molecules. It is concluded that the TDDFT approach is a numerically efficient method for quantitative calculations of resonant nonlinear polarizabilities in large organic chromophores.

Science & research, Spectra, Optical properties, Chemistry, Organic, Organic chemistry, Chromophores

---

Direct calculation of trans-hydrogen-bond [super 13]C-[super 15]N 3-bond J-couplings in entire polyanaline [alpha]-helices: A density functional theory study

Article Abstract:

The first trans-H-bond [super 13]C-[super 15]N 3-bond J couplings calculated from the entire neutral and protonated [alpha]-helical polyalanines is reported. Aqueous solvation has favored protonation of the [alpha]-helix on the terminal COOH, where the experimental measurements of trans-H-bond [super 13]C-[super 15]N 3-bond J couplings in acidic solution are interpreted with this context.

Analysis, Usage, Hydrogen bonding, Hydrogen bonds, Alanine, Chemical properties

---

Chains and ribbons

Article Abstract:

There are differences in the hydrogen-bonding patterns within the crystal structure of urea, which forms chains, and thiourea, which forms ribbons. These differences are mainly attributable to the relative quantitative strengths of the H-bonds in the relevant dimers.

Urea

Similar abstracts:

• Abstracts: Two-photon absorption properties of self-assemblies of butadiyne-linked bis(imidazolylporphyrin). Dynamics of liquid structure relaxation from criticality after a nanosecond laser initiated T-jump in triethylamine-water
• Abstracts: Understanding hydrogen adsorption in metal-organic framework with open metal sites: A computational study. part 2
• Abstracts: Origin of the anomalous two-photon absorption in fluorescent protein DsRed. Predictions of novel two-photon absorption bands in fluorescent proteins
• Abstracts: Formation and third-order nonlinear optical properties of triclinic metallophthalocyanine films. Structural properties of self-organized organo-silicon macromolecular films investigated by scanning tunneling microscopy and X-ray diffraction
• Abstracts: Excitation wavelength dependent spectral evolution in Rhodobacter sphaeroides R-26 reaction centers at low temperatures: the Qy transition region

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.