Chromone-methanol clusters in the electronic ground and lowest triplet state: a delicate interplay of non-covalent interactions

Primer Autor
Dietrich, Fabian
Co-autores
Boden, Pol
Strebert, Patrick H.
Meta, Marcel
Riehn, Christoph
Gerhards, Markus
Título
Chromone-methanol clusters in the electronic ground and lowest triplet state: a delicate interplay of non-covalent interactions
Editorial
ROYAL SOC CHEMISTRY
Revista
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Lenguaje
en
Resumen
Chromone offers two energetically almost equivalent docking sites for alcohol molecules, in which the hydroxyl group is hydrogen bonded to one of the free electron pairs of the carbonyl O atom. Here, the delicate balance between these two competing arrangements is studied by combining IR/R2PI and UV/IR/UV spectroscopy in a molecular beam supported by quantum-chemical calculations. Most interestingly, chromone undergoes an efficient intersystem crossing into the triplet manifold upon electronic excitation, so that the studies on aromatic molecule-solvent complexes are for the first time extended to such a cluster in a triplet state. As the lowest triplet state (T-1) is of ground state character, powerful energy decomposition approaches such as symmetry-adapted perturbation theory (SAPT) and local energy decomposition using the domain-based local pair natural orbital coupled-cluster method (DLPNO-CCSD(T)/LED) are applied. From the theoretical analysis we infer for the T-1 state a loss of planarity (puckering) of the 4-pyrone ring of the chromone unit, which considerably affects the interplay between different types of non-covalent interactions at the two possible binding sites.
Tipo de Recurso
artículo original
doi
10.1039/d2cp01341j
Formato Recurso
PDF
Palabras Claves
DIPHENYL ETHER-METHANOL
BASIS-SETS
LONDON DISPERSION
MODEL SYSTEM
CHEMISTRY
DECOMPOSITION
COMPLEXES
EXCHANGE
Ubicación del archivo
http://dx.doi.org/10.1039/d2cp01341j
Categoría OCDE
Química Física
Física
Atómica
Molecular y Química
Materias
DIFENIL ÉTER-METANOL
CONJUNTOS DE BASE
DISPERSIÓN DE LONDRES
SISTEMA MODELO
QUÍMICA
DESCOMPOSICIÓN
COMPLEJOS
INTERCAMBIO
Disciplinas de la OCDE
Físico-Química
Física Atómica, Molecular y Química
Otras Especialidades de la Química
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version publicada
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WOS:000796597000001
Título de la cita (Recomendado-único)
Chromone-methanol clusters in the electronic ground and lowest triplet state: a delicate interplay of non-covalent interactions
Página de inicio (Recomendado-único)
15208
Página final (Recomendado-único)
15216
Identificador del recurso (Mandatado-único)
artículo original
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0
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