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A generating function method was used to simulate the vibrationally resolved absorption and emission spectra of perylene, terrylene and quaterrylene. This method operates on the basis of adiabatic excitation energies and electronic ground and excited state vibrational frequencies. These parameters were calculated using density functional theory with the PBE0 functional for perylene and terrylene and with the BH-LYP functional for quaterrylene. The vertical excitation energies of the lower excited states were calculated using functionals with differing amounts of Hartree-Fock exchange. The optimal functional for each molecule was chosen by comparing these energies to literature excitation energies. Using this technique the calculated absorption spectra and the calculated emission spectrum of perylene were found to be in excellent agreement with the literature experimental spectra after introducing a shift and a scaling factor. The most prominent bands of the absorption spectra were assigned to their respective vibronic transitions.
This article was published in the following journal.
Name: Physical chemistry chemical physics : PCCP
Diamondoids are hydrogen-saturated molecular motifs cut out of diamond, forming a class of materials with tunable optoelectronic properties. In this work, we extend previous work on neutral, closed-sh...
Electrochemistry and electrocatalysis have been receiving increased attention recently due to their crucial contribution to electrical-to-chemical conversion systems. We describe here the development ...
The monitoring of wave-packet dynamics at conical intersections by time- and frequency-resolved fluorescence spectroscopy has been investigated theoretically for a three-state two-mode model of a coni...
Biophysical insight into the binding interaction between the major whey protein, β-Lactoglobulin (βLG) and vitamin B12, was studied using different spectroscopic tools such as steady-state & time-re...
Characteristic particle size, fluorescence intensity and fluorescence spectra are important features to detect and categorize bioaerosols. A prototype Size-resolved Single-particle Fluorescence Spectr...
In this study, we aim to evaluate the feasibility of anti-PSMA labelling to detect post-operative prostatic tissues by two ex vivo fluorescence techniques. We will evaluate the feasibility...
A post-market registry evaluating ruptured/unruptured aneurysms treated exclusively with Spectra Galaxy and Spectra Micrusframe coils
The purpose of this prospective, randomized, cross-over, multi-center study is to evaluate the performance of the Spectra Optia Apheresis System's CMNC Collection Procedure, compared to th...
The primary objective is to collect emission spectra of normal tissue, pigmented normal lesion, benign lesion, SCC, BCC and melanoma to construct the database and validate the classifying ...
The purpose of this study is to demonstrate safety and effectiveness of Mentor's Spectra/Becker 80 Adjustable Breast Implants in women who are undergoing primary or revision breast augment...
A type of FLUORESCENCE SPECTROSCOPY using two FLUORESCENT DYES with overlapping emission and absorption spectra, which is used to indicate proximity of labeled molecules. This technique is useful for studying interactions of molecules and PROTEIN FOLDING.
The simultaneous identification of all chromosomes from a cell by fluorescence in situ hybridization (IN SITU HYBRIDIZATION, FLUORESCENCE) with chromosome-specific florescent probes that are discerned by their different emission spectra.
Light-induced change in a chromophore, resulting in the loss of its absorption of light of a particular wave length. The photon energy causes a conformational change in the photoreceptor proteins affecting PHOTOTRANSDUCTION. This occurs naturally in the retina (ADAPTATION, OCULAR) on long exposure to bright light. Photobleaching presents problems when occurring in PHOTODYNAMIC THERAPY, and in FLUORESCENCE MICROSCOPY. On the other hand, this phenomenon is exploited in the technique, FLUORESCENCE RECOVERY AFTER PHOTOBLEACHING, allowing measurement of the movements of proteins and LIPIDS in the CELL MEMBRANE.
Determination of the spectra of ultraviolet absorption by specific molecules in gases or liquids, for example Cl2, SO2, NO2, CS2, ozone, mercury vapor, and various unsaturated compounds. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)
The use of light interaction (scattering, absorption, and fluorescence) with biological tissue to obtain morphologically based information. It includes measuring inherent tissue optical properties such as scattering, absorption, and autofluorescence; or optical properties of exogenous targeted fluorescent molecular probes such as those used in optical MOLECULAR IMAGING, or nontargeted optical CONTRAST AGENTS.
Collaborations in biotechnology
Commercial and academic collaborations are used throughout the biotechnology and pharmaceutical sector to enhance research and product development. Collaborations can take the form of research and evaluation agreements, licensing, partnerships etc. ...