Photophysics of 2-hydroxypyridine: An ab Initio study

Andrzej L. Sobolewski, Ludwik Adamowicz

Research output: Contribution to journalArticle

51 Citations (Scopus)

Abstract

The potential energy (PE) surfaces of the electronic ground and the lowest excited states relevant to photophysics of interconversion of the 2-hydroxypyridine/2(1H)-pyridone system are characterized by ab initio calculations. The energy calculations at the optimized geometries are performed with the aid of the second-order perturbation theory, employing the complete-active-space self-consistent-field (CASSCF) wave function as the reference (CASPT2). Results confirm the earlier hypothesis based on the CASSCF calculations (Chem. Phys. Lett. 1993, 211, 293) that the photoinduced dissociation-association (PIDA) mechanism is probably responsible for excited-state tautomerization observed in this system. Absorption of the second photon in the excited electronic state is suggested to provide the "driving" force for the PIDA mechanism.

Original languageEnglish (US)
Pages (from-to)3933-3941
Number of pages9
JournalJournal of Physical Chemistry
Volume100
Issue number10
StatePublished - Mar 7 1996

Fingerprint

Excited states
self consistent fields
Association reactions
dissociation
Pyridones
Potential energy surfaces
Electronic states
Wave functions
electronics
excitation
Photons
perturbation theory
potential energy
wave functions
Geometry
photons
geometry
2-hydroxypyridine
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Photophysics of 2-hydroxypyridine : An ab Initio study. / Sobolewski, Andrzej L.; Adamowicz, Ludwik.

In: Journal of Physical Chemistry, Vol. 100, No. 10, 07.03.1996, p. 3933-3941.

Research output: Contribution to journalArticle

Sobolewski, Andrzej L. ; Adamowicz, Ludwik. / Photophysics of 2-hydroxypyridine : An ab Initio study. In: Journal of Physical Chemistry. 1996 ; Vol. 100, No. 10. pp. 3933-3941.
@article{76ba08fa75914531b001c441ec5f414e,
title = "Photophysics of 2-hydroxypyridine: An ab Initio study",
abstract = "The potential energy (PE) surfaces of the electronic ground and the lowest excited states relevant to photophysics of interconversion of the 2-hydroxypyridine/2(1H)-pyridone system are characterized by ab initio calculations. The energy calculations at the optimized geometries are performed with the aid of the second-order perturbation theory, employing the complete-active-space self-consistent-field (CASSCF) wave function as the reference (CASPT2). Results confirm the earlier hypothesis based on the CASSCF calculations (Chem. Phys. Lett. 1993, 211, 293) that the photoinduced dissociation-association (PIDA) mechanism is probably responsible for excited-state tautomerization observed in this system. Absorption of the second photon in the excited electronic state is suggested to provide the {"}driving{"} force for the PIDA mechanism.",
author = "Sobolewski, {Andrzej L.} and Ludwik Adamowicz",
year = "1996",
month = "3",
day = "7",
language = "English (US)",
volume = "100",
pages = "3933--3941",
journal = "Journal of Physical Chemistry",
issn = "0022-3654",
publisher = "American Chemical Society",
number = "10",

}

TY - JOUR

T1 - Photophysics of 2-hydroxypyridine

T2 - An ab Initio study

AU - Sobolewski, Andrzej L.

AU - Adamowicz, Ludwik

PY - 1996/3/7

Y1 - 1996/3/7

N2 - The potential energy (PE) surfaces of the electronic ground and the lowest excited states relevant to photophysics of interconversion of the 2-hydroxypyridine/2(1H)-pyridone system are characterized by ab initio calculations. The energy calculations at the optimized geometries are performed with the aid of the second-order perturbation theory, employing the complete-active-space self-consistent-field (CASSCF) wave function as the reference (CASPT2). Results confirm the earlier hypothesis based on the CASSCF calculations (Chem. Phys. Lett. 1993, 211, 293) that the photoinduced dissociation-association (PIDA) mechanism is probably responsible for excited-state tautomerization observed in this system. Absorption of the second photon in the excited electronic state is suggested to provide the "driving" force for the PIDA mechanism.

AB - The potential energy (PE) surfaces of the electronic ground and the lowest excited states relevant to photophysics of interconversion of the 2-hydroxypyridine/2(1H)-pyridone system are characterized by ab initio calculations. The energy calculations at the optimized geometries are performed with the aid of the second-order perturbation theory, employing the complete-active-space self-consistent-field (CASSCF) wave function as the reference (CASPT2). Results confirm the earlier hypothesis based on the CASSCF calculations (Chem. Phys. Lett. 1993, 211, 293) that the photoinduced dissociation-association (PIDA) mechanism is probably responsible for excited-state tautomerization observed in this system. Absorption of the second photon in the excited electronic state is suggested to provide the "driving" force for the PIDA mechanism.

UR - http://www.scopus.com/inward/record.url?scp=33748651491&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33748651491&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:33748651491

VL - 100

SP - 3933

EP - 3941

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

SN - 0022-3654

IS - 10

ER -