TY - JOUR
T1 - Cooperative effects in static polarizabilities and second hyperpolarizabilities of hydrogen-bonded 4-pyridones
AU - Kishi, Ryohei
AU - Umezaki, Shin ya
AU - Fukui, Hitoshi
AU - Minami, Takuya
AU - Kubota, Kazuki
AU - Takahashi, Hideaki
AU - Nakano, Masayoshi
N1 - Funding Information:
This work is supported by Grant-in-Aid for Scientific Research (No. 18350007) from Japan Society for the Promotion of Science (JSPS), Grant-in-Aid for Scientific Research on Priority Areas (No. 18066010) from the Ministry of Education, Science, Sports and Culture of Japan, and the global COE (center of excellence) program ‘Global Education and Research Center for Bio-Environmental Chemistry’ of Osaka University.
PY - 2008/3/10
Y1 - 2008/3/10
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2008.01.083
DO - 10.1016/j.cplett.2008.01.083
M3 - Article
AN - SCOPUS:39749088695
VL - 454
SP - 91
EP - 96
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -