Difluorodiazirine (CF2N2): a quantum mechanical study of the electron density and of the electrostatic potential in the ground and excited electronic states

Terrabuio, Luiz Alberto; Haiduke, Roberto Luiz Andrade; Matta, Chérif F.

doi:10.1007/s00214-015-1803-7

Cited by 6 publications

(2 citation statements)

References 52 publications

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“…However, the application of QCT techniques in the excited state is more scarce. Still, the QTAIM has been used in the study of the density of EESs, [55–58] whereas the IQA methodology has been employed in the investigation of the energetic changes of a molecule in electronic excited states [59] . Moreover, the topology of the source function, [60] the stress tensor [61] or the reduced density gradient [62] have been used to study different phenomena in EESs.…”

Section: Introductionmentioning

confidence: 99%

Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer

Fernández‐Alarcón

Guevara‐Vela

Casals‐Sainz

et al. 2020

Chemistry A European J

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The development of chemical intuition in photochemistry faces several difficulties that result from the inadequacy of the one‐particle picture, the Born–Oppenheimer approximation, and other basic ideas used to build models. It is shown herein how real‐space approaches can be efficiently used to gain valuable insights in photochemistry through a simple example of red and blue shift effects: the double hypso‐ and bathochromic shifts in the low‐lying valence excited states of (H2O)2. It is demonstrated that 1) the use of these techniques allows the perturbative language used in the theory of intermolecular interactions, even in the strongly interacting short‐range regime, to be maintained; 2) one and only one molecule is photoexcited in each of the addressed excited states and 3) the electrostatic interaction between the in‐the‐cluster molecular dipoles provides a fairly intuitive rationalisation of the observed batho‐ and hypsochromism. The methods exploited and illustrated herein are able to maintain the individuality and properties of the interacting entities in a molecular aggregate, and thereby they allow chemical intuition in general states, at any geometry and using a broad variety of electronic structure methods to be kept and built.

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Section: Introductionmentioning

confidence: 99%

Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer

Fernández‐Alarcón

Guevara‐Vela

Casals‐Sainz

et al. 2020

Chemistry A European J

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“…To this end, we selected the

n_{normalO} \to π_{CO}^{*}

excitation in carbonyl compounds where the conjugation of oxygen with the rest of the molecule is expected to be decoupled. We hope that these results encourage more researchers to take a step in the realm of quantum chemical topology and its possibilities in electronically excited states …”

Section: Introductionmentioning

confidence: 99%

How Electronic Excitation Can be Used to Inhibit Some Mechanisms Associated to Substituent Effects

et al. 2016

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Despite the fact that transferability and chemistry go hand in hand, transferability studies in electronically excited states (EESs) are normally omitted, although these states are becoming extremely important in modern processes and applications. In this work, it is shown that this kind of studies can be used to understand how substituent effects can be modified in EESs. Thus, for example, the analysis of the carbonyl oxygen transferability in different HCO-R molecules allowed us to find that the nO→πCO* excitation can be used to break the π conjugation associated to the resonance substituent effect. Moreover, as a direct consequence, the oxygen transferability is enhanced in the first electronically excited state.

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Unraveling charge transfer processes with the quantum theory of atoms-in-molecules

Tognetti

Joubert

2016

Theor Chem Acc

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Difluorodiazirine (CF2N2): a quantum mechanical study of the electron density and of the electrostatic potential in the ground and excited electronic states

Cited by 6 publications

References 52 publications

Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer

Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer

How Electronic Excitation Can be Used to Inhibit Some Mechanisms Associated to Substituent Effects

Unraveling charge transfer processes with the quantum theory of atoms-in-molecules

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