Stilbene photoisomerization driving force as revealed by the topology of the electron density and QTAIM properties

Gutiérrez‐Arzaluz, Luis; Rocha‐Rinza, Tomás; Cortés‐Guzmán, Fernando

doi:10.1016/j.comptc.2014.10.024

Cited by 15 publications

(11 citation statements)

References 29 publications

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“…28 The nature of the transferred species in the ESIPT of SA was examined through the Laplacian of the electron density, ∇ 2 ρ(r), in both S 0 and S 1 electronic states. We decided to use quantum chemical topology (QCT) techniques because they have proven to offer valuable insights about photophysical 28 and photochemical 29 processes. In addition, QCT methods are particularly suitable for this investigation because electronically excited states have bond orders and other descriptors of the electronic structure of a molecule drastically altered in comparison with those in the electronic ground state.…”

Section: We Anticipate That the Analysis Presented In This Communicatmentioning

confidence: 99%

Ultrafast excited state hydrogen atom transfer in salicylideneaniline driven by changes in aromaticity

Gutiérrez‐Arzaluz

Cortés‐Guzmán

Rocha‐Rinza

et al. 2015

Phys. Chem. Chem. Phys.

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We investigated two important unresolved issues on excited state intramolecular proton transfer (ESIPT) reactions, i.e., their driving force and the charge state of the transferred species by means of quantum chemical topology. We related changes in the aromaticity of a molecule after electron excitation to reaction dynamics in an excited state. Additionally, we found that the conveyed particle has a charge intermediate between that of a bare proton and a neutral hydrogen atom. We anticipate that the analysis presented in this communication will yield valuable insights into ESIPT and other similar photochemical reactions.

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Section: We Anticipate That the Analysis Presented In This Communicatmentioning

confidence: 99%

Ultrafast excited state hydrogen atom transfer in salicylideneaniline driven by changes in aromaticity

Gutiérrez‐Arzaluz

Cortés‐Guzmán

Rocha‐Rinza

et al. 2015

Phys. Chem. Chem. Phys.

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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: 89%

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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“…The conjunction of QTAIM and TDDFT has given valuable insights in photophysics and photochemistry. Gutierrez‐Arzaluz et al studied the cis – trans photoisomerization of stilbene (C 14 H 12 ) which is a prototype of this type of reactions. The computation of the properties of the atoms in the molecules indicates that the phenyl groups and the CH=CH bridge increase their energy when they go from either the cis or trans form of S 0 toward the CI.…”

Section: Applications Of Qtaimmentioning

confidence: 99%

Latin American contributions to quantum chemical topology

García‐Revilla

Cortés‐Guzmán

Rocha‐Rinza

et al. 2018

Int J of Quantum Chemistry

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We survey the contributions from Latin American theoretical chemists to the field of quantum chemical topology (QCT) over nearly the last 30 years with emphasis on the developments and applications of the quantum theory of atoms in molecules (QTAIM). Applications of QCT in the fields of excited states, electron delocalization, chemical bond, aromaticity, conformational analysis, spectroscopic properties, and chemical reactivity are presented. We also consider the coupling of QTAIM with time‐dependent density functional theory, the virial theorem in the Kohn‐Sham method and the inclusion of electron dynamical correlation in the interacting quantum atoms method using coupled cluster and multi‐configurational densities. Additionally, we describe the development of efficient algorithms for the calculation of topological properties derived from the electron density. This review is aimed not only at providing an account of the contributions to QCT in Latin America but also at stimulating guides for further progress in the field.

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Stilbene photoisomerization driving force as revealed by the topology of the electron density and QTAIM properties

Cited by 15 publications

References 29 publications

Ultrafast excited state hydrogen atom transfer in salicylideneaniline driven by changes in aromaticity

Ultrafast excited state hydrogen atom transfer in salicylideneaniline driven by changes in aromaticity

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

Latin American contributions to quantum chemical topology

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