期刊
JOURNAL OF MOLECULAR MODELING
卷 14, 期 2, 页码 161-169出版社
SPRINGER
DOI: 10.1007/s00894-007-0258-8
关键词
Ab initio HF; acridine-benzothiazolylamine chromophores; anisotropy of polarizability; hyperpolarizability; polarizability
The calculation of optimized molecular structure and molecular hyperpolarizability of four new acridine-benzothiazolylamine chromophores (1-4) [2-nitro-6-(piperid-1-yl) acridine (1), 6-(benzothiazol-2-yl-amino)-2-nitro-acridine (2), 6-(6-ethylcarboxylate-benzothiazol-2-yl-amino)-2-nitroacridine (3), 6-(6-(beta-hydroxyethyl-benzothiazol-2-yl-amino)-2-nitroacridine (4)] have been investigated using ab initio methods. Ab initio optimization were performed at the Hartree-Fock level using STO-3G basis set. The first hyperpolarizabilities have been calculated at the Hartree-Fock method with 6-31G and 6-311G basis sets using Gaussian 98W. In general, the first hyperpolarizability is dependent on the choice of method and basis set. To understand this phenomenon in the context of molecular orbital picture, we examined the frontier molecular orbital energies of all the molecules by using HF/6-31G, 6-311G levels. The polarizability, anisotropy of polarizability and ground state dipole moment of all the molecules have also been calculated. These acridine-benzothiazolylamine chromophores display significant second-order molecular nonlinearity, beta (60.2-137.0x10(-30) esu) and provide the basis for future design of efficient nonlinear optical materials having the acridine-benzothiazolylamine core.
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