Cooperative effects in static polarizabilities and second hyperpolarizabilities of hydrogen-bonded 4-pyridones

Ryohei Kishi, Shin ya Umezaki, Hitoshi Fukui, Takuya Minami, Kazuki Kubota, Hideaki Takahashi, Masayoshi Nakano

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)

Abstract

We investigate the intermolecular interaction effects on the static polarizabilities (α) and second hyperpolarizabilities (γ) of hydrogen (H)-bonded 4-pyridones, which have been recently found to produce extraordinarily strong H-bonds. The longitudinal α and γ are calculated by the finite-field approach at the HF, MP2 and DFT levels of theory. The increase ratio of γ per monomer for the increase of the number of monomers is found to be significantly enhanced compared to that of α per monomer. This feature suggests the presence of strong cooperative effects on γ originating in the covalent interaction between polarizable π-systems through H-bonds in the virtual excitation processes.

Original languageEnglish
Pages (from-to)91-96
Number of pages6
JournalChemical Physics Letters
Volume454
Issue number1-3
DOIs
Publication statusPublished - 2008 Mar 10
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Cooperative effects in static polarizabilities and second hyperpolarizabilities of hydrogen-bonded 4-pyridones'. Together they form a unique fingerprint.

Cite this