期刊
ARABIAN JOURNAL OF CHEMISTRY
卷 9, 期 -, 页码 S1252-S1259出版社
ELSEVIER
DOI: 10.1016/j.arabjc.2012.01.007
关键词
Ab initio; AM1; Hyper (polarizability); QSAR; Polyacetylene
We report accurate Ab initio studies of dipole polarizabilities and the first static hyperpolarizabilities (beta) of polyacetylene with a number of substituents at the end part of the linear system. Geometries of all molecules were optimized at the Hartree-Fock level with the 6-311G++(d,p) basis set. The results indicate that for the NO2-Pi-Y systems we find group polarizabilities in the order N(Et)(2) > NBr2 > N(Me)(2) > NHMe > PH2 > NHNH2 > SH > Br similar to BH2 similar to CHO similar to NHOH similar to NH2 > CN similar to CH3 similar to Cl > NF2 similar to OCH3 similar to OH > H similar to F. The study reveals inverse relationship between the E-gap and first static hyperpolarizabilities. Compounds with the N(Et)(2), NHNH2, N(Me)(2), NHMe, NHOH, NH2 and OH end parts have large beta values. A poor agreement results between the Ab initio and the AM1 values which give a correlation coefficient of 0.88. (C) 2012 Production and hosting by Elsevier B.V. on behalf of King Saud University.
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