Intermolecular interaction effects on the second hyperpolarizability of open-shell singlet diphenalenyl radical dimer

Masayoshi Nakano; Akihito Takebe; Ryohei Kishi; Hitoshi Fukui; Takuya Minami; Kazuki Kubota; Hideaki Takahashi; Takashi Kubo; Kenji Kamada; Koji Ohta; Benoît Champagne; Edith Botek

doi:10.1016/j.cplett.2008.01.084

Intermolecular interaction effects on the second hyperpolarizability of open-shell singlet diphenalenyl radical dimer

Masayoshi Nakano, Akihito Takebe, Ryohei Kishi, Hitoshi Fukui, Takuya Minami, Kazuki Kubota, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek

Unite de recherche en chimie physique, theorique et structurale

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

Résumé

We investigate the longitudinal static second hyperpolarizability (γ) of open-shell singlet diphenalenyl radical dimer using the spin-unrestricted density functional theory method. This dimer is known to be a model unit of a slipped stacked linear chain with an unusually short average π-π distance of 3.137 Å. The longitudinal γ per monomer for this dimer is found to be significantly (about twice) enhanced as compared to that of monomer. This originates in the field-induced intermolecular virtual charge transfer between both-end phenalenyl rings through the strong covalent interaction between the unpaired electrons of the cofacial phenalenyl rings.

langue originale	Anglais
Pages (de - à)	97-104
Nombre de pages	8
journal	Chemical Physics Letters
Volume	454
Numéro de publication	1-3
Les DOIs	https://doi.org/10.1016/j.cplett.2008.01.084
Etat de la publication	Publié - 10 mars 2008

Accès au document

10.1016/j.cplett.2008.01.084

Autres fichiers et liens

Link to publication in Scopus

Contient cette citation

@article{696a86dfa8224c7d90d36bb098e21858,

title = "Intermolecular interaction effects on the second hyperpolarizability of open-shell singlet diphenalenyl radical dimer",

abstract = "We investigate the longitudinal static second hyperpolarizability (γ) of open-shell singlet diphenalenyl radical dimer using the spin-unrestricted density functional theory method. This dimer is known to be a model unit of a slipped stacked linear chain with an unusually short average π-π distance of 3.137 {\AA}. The longitudinal γ per monomer for this dimer is found to be significantly (about twice) enhanced as compared to that of monomer. This originates in the field-induced intermolecular virtual charge transfer between both-end phenalenyl rings through the strong covalent interaction between the unpaired electrons of the cofacial phenalenyl rings.",

author = "Masayoshi Nakano and Akihito Takebe and Ryohei Kishi and Hitoshi Fukui and Takuya Minami and Kazuki Kubota and Hideaki Takahashi and Takashi Kubo and Kenji Kamada and Koji Ohta and Beno{\^i}t Champagne and Edith Botek",

year = "2008",

month = mar,

day = "10",

doi = "10.1016/j.cplett.2008.01.084",

language = "English",

volume = "454",

pages = "97--104",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "1-3",

}

TY - JOUR

T1 - Intermolecular interaction effects on the second hyperpolarizability of open-shell singlet diphenalenyl radical dimer

AU - Nakano, Masayoshi

AU - Takebe, Akihito

AU - Kishi, Ryohei

AU - Fukui, Hitoshi

AU - Minami, Takuya

AU - Kubota, Kazuki

AU - Takahashi, Hideaki

AU - Kubo, Takashi

AU - Kamada, Kenji

AU - Ohta, Koji

AU - Champagne, Benoît

AU - Botek, Edith

PY - 2008/3/10

Y1 - 2008/3/10

N2 - We investigate the longitudinal static second hyperpolarizability (γ) of open-shell singlet diphenalenyl radical dimer using the spin-unrestricted density functional theory method. This dimer is known to be a model unit of a slipped stacked linear chain with an unusually short average π-π distance of 3.137 Å. The longitudinal γ per monomer for this dimer is found to be significantly (about twice) enhanced as compared to that of monomer. This originates in the field-induced intermolecular virtual charge transfer between both-end phenalenyl rings through the strong covalent interaction between the unpaired electrons of the cofacial phenalenyl rings.

AB - We investigate the longitudinal static second hyperpolarizability (γ) of open-shell singlet diphenalenyl radical dimer using the spin-unrestricted density functional theory method. This dimer is known to be a model unit of a slipped stacked linear chain with an unusually short average π-π distance of 3.137 Å. The longitudinal γ per monomer for this dimer is found to be significantly (about twice) enhanced as compared to that of monomer. This originates in the field-induced intermolecular virtual charge transfer between both-end phenalenyl rings through the strong covalent interaction between the unpaired electrons of the cofacial phenalenyl rings.

UR - http://www.scopus.com/inward/record.url?scp=39749172951&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2008.01.084

DO - 10.1016/j.cplett.2008.01.084

M3 - Article

AN - SCOPUS:39749172951

SN - 0009-2614

VL - 454

SP - 97

EP - 104

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Intermolecular interaction effects on the second hyperpolarizability of open-shell singlet diphenalenyl radical dimer

Résumé

Accès au document

Autres fichiers et liens

Empreinte digitale

Contient cette citation