Unraveling Excited-Singlet-State Aromaticity via Vibrational Analysis
نویسندگان
چکیده
منابع مشابه
Influence of excited state aromaticity in the lowest excited singlet states of fulvene derivatives.
The absorption spectra and excited state dipole moments of four differently substituted fulvenes have been investigated both experimentally and computationally. The results reveal that the excited state dipole moment of fulvenes reverses in the first excited singlet state when compared to the ground state. The oppositely polarized electron density distributions, which dominate the ground state ...
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In this work, we explore the geometries, relative stabilities, singlet-triplet (S-T) splittings, and local aromaticities of the 25 possible didehydrophenanthrenes (DDPs) at the BLYP/6-31G(d) level. The main aim is to understand their molecular structure and stability in terms of the electronic structure. To this end, we analyze the changes induced by didehydrogenation in molecular structure and...
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Vibrational level structure in the S(0) (1)A(g) and S(1) (1)B(3u) states of pyrene was investigated through analysis of fluorescence excitation spectra and dispersed fluorescence spectra for single vibronic level excitation in a supersonic jet and through referring to the results of ab initio theoretical calculation. The vibrational energies are very similar in the both states. We found broad s...
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Using analytical excited-state gradients, vibrational normal modes have been calculated at the minimum of the electronic excited-state potential energy surfaces for a set of extended conjugated molecules with different coupling between them. Molecular model systems composed of units of polyphenylene ethynylene (PPE), polyphenylenevinylene (PPV), and naphthacene/pentacene (NP) have been consider...
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ژورنال
عنوان ژورنال: Chem
سال: 2017
ISSN: 2451-9294
DOI: 10.1016/j.chempr.2017.09.005