期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 25, 期 10, 页码 2616-2630出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201805392
关键词
boron; cluster compounds; density functional calculations; synthetic design; zwitterions
资金
- NSF [DMR-1611250, CHE-1626549]
- National Science Center Poland [2015/17/B/ST5/02801]
Two series of 1,12-bis-zwitterionic derivatives of the [closo-B12H12](2-) anion (B), containing either two 4-alkoxypyridinium groups (1B[n]-p) or one 4-alkoxypyridinium and one 4-pentylthianium groups (2B[n]-p), were prepared and their structural (XRD, DFT), thermal, and photophysical properties were compared with those of the analogous derivatives of the [closo-B10H10](2-) anion (1A[n]-p and 2A[n]-p). Some 1,7-derivatives of B were isolated and investigated. Both series 1[n] and 2[n] exhibit nematic and crystalline polymorphism; the 12-vertex derivatives (B) have higher transition temperatures than those of the 10-vertex analogues (A). All compounds fluoresce with quantum yields higher for 1B (Phi(F) = 0.37 for 1B[7]-p and Phi(F) = 0.27 for 2B[7]-p) than those for the 10-vertex analogues (Phi(F) = 0.04 for 2A[5]-p). DFT calculations demonstrate an order of magnitude lower first hyperpolarizability, beta((-omega,omega,0)), for 2B[7]-p than that for the 10-vertex analogue 2A[7]-p (1.7 x 10(-30) vs. 18.9 x 10(-30) esu at omega = 0).
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据