Standard

Understanding Chemical Selectivity through Well Selected Excited States. / Guegan, Frederic; Pigeon, T.; De Proft, Frank; Tognetti, Vincent; Joubert, Laurent; Chermette, Henri; Ayers, PW; Luneau, Dominique; Morell, Christophe.

In: Journal of Physical Chemistry A, Vol. 124, No. 4, 01.12.2020, p. 633-641.

Research output: Contribution to journalArticle

Harvard

Guegan, F, Pigeon, T, De Proft, F, Tognetti, V, Joubert, L, Chermette, H, Ayers, PW, Luneau, D & Morell, C 2020, 'Understanding Chemical Selectivity through Well Selected Excited States', Journal of Physical Chemistry A, vol. 124, no. 4, pp. 633-641.

APA

Guegan, F., Pigeon, T., De Proft, F., Tognetti, V., Joubert, L., Chermette, H., ... Morell, C. (2020). Understanding Chemical Selectivity through Well Selected Excited States. Journal of Physical Chemistry A, 124(4), 633-641.

Vancouver

Guegan F, Pigeon T, De Proft F, Tognetti V, Joubert L, Chermette H et al. Understanding Chemical Selectivity through Well Selected Excited States. Journal of Physical Chemistry A. 2020 Dec 1;124(4):633-641.

Author

Guegan, Frederic ; Pigeon, T. ; De Proft, Frank ; Tognetti, Vincent ; Joubert, Laurent ; Chermette, Henri ; Ayers, PW ; Luneau, Dominique ; Morell, Christophe. / Understanding Chemical Selectivity through Well Selected Excited States. In: Journal of Physical Chemistry A. 2020 ; Vol. 124, No. 4. pp. 633-641.

BibTeX

@article{29463df958f74304b768e8382bcfd2f6,
title = "Understanding Chemical Selectivity through Well Selected Excited States",
abstract = "In this publication, we propose a new set of reactivity/selectivity descriptors, derived within a Rayleigh-Schrodinger perturbation theory framework, for chemical systems undergoing an electrostatic (point-charge) perturbation. From the electron density polarization at first order, qualitative insight on reactivity is retrieved, while more quantitative information (noteworthy selectivity) can be obtained from either the second-order energy response or the number of shifted electrons under perturbation. Noteworthily, only a small number of excitations contribute significantly to the overall responses to perturbation, suggesting chemical reactivity could be foreseen by a careful scrutiny of the electron density reorganization upon excitation.",
author = "Frederic Guegan and T. Pigeon and {De Proft}, Frank and Vincent Tognetti and Laurent Joubert and Henri Chermette and PW Ayers and Dominique Luneau and Christophe Morell",
year = "2020",
month = "12",
day = "1",
language = "English",
volume = "124",
pages = "633--641",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "4",

}

RIS

TY - JOUR

T1 - Understanding Chemical Selectivity through Well Selected Excited States

AU - Guegan, Frederic

AU - Pigeon, T.

AU - De Proft, Frank

AU - Tognetti, Vincent

AU - Joubert, Laurent

AU - Chermette, Henri

AU - Ayers, PW

AU - Luneau, Dominique

AU - Morell, Christophe

PY - 2020/12/1

Y1 - 2020/12/1

N2 - In this publication, we propose a new set of reactivity/selectivity descriptors, derived within a Rayleigh-Schrodinger perturbation theory framework, for chemical systems undergoing an electrostatic (point-charge) perturbation. From the electron density polarization at first order, qualitative insight on reactivity is retrieved, while more quantitative information (noteworthy selectivity) can be obtained from either the second-order energy response or the number of shifted electrons under perturbation. Noteworthily, only a small number of excitations contribute significantly to the overall responses to perturbation, suggesting chemical reactivity could be foreseen by a careful scrutiny of the electron density reorganization upon excitation.

AB - In this publication, we propose a new set of reactivity/selectivity descriptors, derived within a Rayleigh-Schrodinger perturbation theory framework, for chemical systems undergoing an electrostatic (point-charge) perturbation. From the electron density polarization at first order, qualitative insight on reactivity is retrieved, while more quantitative information (noteworthy selectivity) can be obtained from either the second-order energy response or the number of shifted electrons under perturbation. Noteworthily, only a small number of excitations contribute significantly to the overall responses to perturbation, suggesting chemical reactivity could be foreseen by a careful scrutiny of the electron density reorganization upon excitation.

M3 - Article

VL - 124

SP - 633

EP - 641

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 4

ER -

ID: 52193563