Density functional study on hydrated clusters of orthoboric acid, B(OH)3(H2O)n (n=1-5)

被引：13
作者：
Tachikawa, M
机构：
[1] Yokohama City Univ, Grad Sch Sci, Quantum Chem Div, Kanazawa Ku, Yokohama, Kanagawa 2360027, Japan
[2] Japan Sci & Technol Agcy, JST, PRESTO, Tokyo, Japan
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2004年 / 710卷 / 1-3期
关键词：
hydrated clusters of the orthoboric acid molecule; hydrogen-bonding; DFT; free energy; weak acidity;
D O I：
10.1016/j.theochem.2004.09.008
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We have calculated the optimized structures and stabilization energies for hydrated clusters of orthoboric acid molecule, B(OH)(3)(H2O). (n = 1-5), with a hybrid density functional approach. Although some ion-pair structures are revealed in the case of n = 4 and 5 clusters, the most stable structure is found to be a non-proton-transferred form up to n=5 hydrated clusters. The calculated IR spectra of the stable B(OH)(3)(H2O)n of n = 3-5 clusters predict small red shifts of hydrogen-bonded OH frequencies. These geometry and IR results are related to the weak acidity nature of orthoboric acid. (C) 2004 Elsevier B.V. All rights reserved.
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收藏
页码：139 / 150
页数：12
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