Effect of substituents on the absorption properties of three pyridylindolizine derivatives: A DFT and TDDFT study

被引：10

作者：

Aittala, Pekka J. ^{[1
]}

Cramariuc, Oana ^{[2
]}

Vasilescu, Marilena ^{[3
]}

Bandula, Rodica ^{[3
]}

Hukka, Terttu I. ^{[1
]}

机构：

[1] Tampere Univ Technol, Dept Chem & Bioengn, FIN-33101 Tampere, Finland

[2] Tampere Univ Technol, Dept Phys, FIN-33101 Tampere, Finland

[3] Romanian Acad, Inst Phys Chem, Bucharest 006021, Romania

来源：

CHEMICAL PHYSICS | 2009年 / 360卷 / 1-3期

基金：

芬兰科学院;

关键词：

DFT; TDDFT; PES; COSMO; Pyridylindolizines; UV-Vis absorption spectra; B3LYP; PBE0; GAUSSIAN-BASIS SETS; DENSITY; BORON; NEON;

D O I：

10.1016/j.chemphys.2009.04.020

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：

Ground state properties and the UV-Vis absorption spectra of three recently synthesized pyridylindolizine derivatives have been studied by using density functional theory (DFT) and its time-dependent counterpart TDDFT. Performances of the two widely used hybrid functionals, B3LYP and PBE0, and of four different basis sets have been compared. The two functionals yield absorption spectra which have very similar shapes and characteristics but the excitations calculated with PBE0 are obtained at slightly shorter wavelengths. Basis sets affect the appearances of the calculated absorption spectra only little. Independent of the solvent polarity, simulation of the solvent effects by COSMO induces only slight changes into the ground state properties compared to those calculated in the gas-phase and into the absorption spectra. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：162 / 170

页数：9

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