Tetrathiafulvalenes, oligoacenenes, and their buckminsterfullerene derivatives: the brick and mortar of organic electronics
M Bendikov, F Wudl, DF Perepichka - Chemical reviews, 2004 - ACS Publications
As follows from their name, the application of electronic materials is based on special
behavior of electrons in such media. For organic (molecular) electronic materials, the …
behavior of electrons in such media. For organic (molecular) electronic materials, the …
A Different Story of π-delocalization the Distortivity of π-electrons and Its Chemical Manifestations
The delocalized π-electronic component of benzene is unstable toward a localizing
distortion and is at the same time stabilized by resonance relative to a localized reference …
distortion and is at the same time stabilized by resonance relative to a localized reference …
Calculation of the vibronic fine structure in electronic spectra at higher temperatures. 1. benzene and pyrazine
R Berger, C Fischer, M Klessinger - The Journal of Physical …, 1998 - ACS Publications
A program HOTFCHT for computing the vibronic fine structure of electronic spectra at
different temperatures has been developed for a theoretical investigation of the temperature …
different temperatures has been developed for a theoretical investigation of the temperature …
Two-photon–induced fluorescence
PR Callis - Annual Review of Physical Chemistry, 1997 - annualreviews.org
▪ Abstract Nonresonant two-photon electronic spectroscopy of polyatomic molecules is
reviewed for the period since 1979. Emphasis is placed on studies that expose patterns in …
reviewed for the period since 1979. Emphasis is placed on studies that expose patterns in …
Molecular motion in crystalline naphthalene: analysis of multi-temperature X-ray and neutron diffraction data
Single crystals of h8-naphthalene have been examined by both X-ray and neutron diffraction
over a range of temperatures from 5 to 295 K. The aim of this case study was to measure the …
over a range of temperatures from 5 to 295 K. The aim of this case study was to measure the …
Origins of the Exalted b2u Frequency in the First Excited State of Benzene
A mechanism for the frequency exaltation of the b2u mode in the 1B2u excited state of
benzene is presented and supported by quantitative modeling (by means of both full π-CI as …
benzene is presented and supported by quantitative modeling (by means of both full π-CI as …
Ab initio calculations of vibronic spectra for indole
PR Callis, JT Vivian, LS Slater - Chemical physics letters, 1995 - Elsevier
Detailed vibronic fluorescence spectra from the 1Lb and 1La state origins of indole are
computed from the geometry differences and ground state normal modes determined by …
computed from the geometry differences and ground state normal modes determined by …
Franck−Condon Simulation of the S1 → S0 Spectrum of Phenol
S Schumm, M Gerhards… - The Journal of Physical …, 2000 - ACS Publications
In this paper, a Franck− Condon simulation of the S1→ S0 transition of phenol is given
including all normal modes. The geometries of phenol in its S0 and S1 states are obtained …
including all normal modes. The geometries of phenol in its S0 and S1 states are obtained …
A coupled cluster study of the 1 1A1g and 1 1B2u states of benzene
A theoretical investigation of the equilibrium structures and harmonic frequencies of the 1
1A1g and 1 1B2u states of benzene is presented. The performance of coupled cluster …
1A1g and 1 1B2u states of benzene is presented. The performance of coupled cluster …
Electronic Spectrum of Anthracene: An ab-Initio Molecular Orbital Calculation Combined with a Valence Bond Interpretation
The properties of the two lowest excited singlet states of anthracene, Si ('B|„) and S2OB211),
and the first triplet state, Ti (3Biu), were calculated at the CIS/3-21G level of theory. The main …
and the first triplet state, Ti (3Biu), were calculated at the CIS/3-21G level of theory. The main …