Time-Dependent Density Functional Response Theory for Electronic Chiroptical Properties of Chiral Molecules

被引：150

作者：

Autschbach, Jochen ^{[1
]}

Nitsch-Velasquez, Lucia ^{[1
]}

Rudolph, Mark ^{[1
]}

机构：

[1] SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA

来源：

ELECTRONIC AND MAGNETIC PROPERTIES OF CHIRAL MOLECULES AND SUPRAMOLECULAR ARCHITECTURES | 2011年 / 298卷

基金：

美国国家科学基金会;

关键词：

Chirality; Chiroptical properties; Circular dichroism; Density functional theory; Optical rotation; Optical rotatory dispersion; Quantum theory; Raman optical activity; OPTICAL-ROTATORY DISPERSION; CIRCULAR-DICHROISM-SPECTRA; AB-INITIO CALCULATION; POINT VIBRATIONAL CORRECTIONS; COUPLED-CLUSTER CALCULATIONS; POLARIZED BASIS-SETS; D-3 LANTHANIDE(III) COMPLEXES; LEVEL-CORRELATED CALCULATIONS; GAUSSIAN-BASIS SETS; ALPHA-AMINO-ACIDS;

D O I：

10.1007/128_2010_72

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Methodology to calculate electronic chiroptical properties from time-dependent density functional theory (TDDFT) is outlined. Applications of TDDFT to computations of electronic circular dichroism, optical rotation, and optical rotatory dispersion are reviewed. Emphasis is put on publications from 2005 to 2010, but much of the older literature is also cited and discussed. The determination of the absolute configuration of chiral molecules by combined measurements and computations is an important application of TDDFT chiroptical methods and discussed in some detail. Raman optical activity (ROA) spectra are obtained from normal-mode derivatives of the optical rotation tensor and other linear response tensors. A few selected (ROA) benchmarks are reviewed.

引用

页码：1 / 98

页数：98

共 345 条

[1] Determination of the Absolute Configuration of Aromatase and Dual Aromatase-Sulfatase Inhibitors by Vibrational and Electronic Circular Dichroism Spectra Analysis [J].