Ground and excited states of neutral and cationic thieno[3,2-b]thiophene: A DFT study

被引：2

作者：

Deka, Bhabesh Chandra ^{[1
]}

Purkayastha, Siddhartha Kr. ^{[1
]}

Sharma, Himakshi ^{[1
]}

Bhattacharyya, Pradip Kr. ^{[1
]}

机构：

[1] Arya Vidyapeeth Coll, Dept Chem, Gauhati 781016, Assam, India

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2016年 / 1091卷

关键词：

Density functional theory; TD-DFT; Excitation energy; Aromaticity; NICS; HOMA; INDEPENDENT CHEMICAL-SHIFTS; EXCITATION-ENERGIES; AROMATICITY INDEX; ORGANIC-DYES; BOND-LENGTH; HOMA INDEX; NICS; CARBON; OLIGOTHIOPHENES; THERMOCHEMISTRY;

D O I：

10.1016/j.comptc.2016.07.004

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：

Geometry and excitation energy of the ground and low lying singlet excited states together with the ground state aromaticity of isomers of neutral and cationic thieno[3,2-b]thiophene (TT) are studied by using density functional theory (DFT) and time dependent density functional theory (TD-DFT). Excitation leads to structural distortion in all the four isomers. Excitation wavelengths of the four isomers differ considerably. Aromaticity of ground state structures is quantified in terms of Nucleus Independent Chemical Shift (NICS) and Harmonic Oscillator Model of Aromaticity (HOMA). Plots of the chemical shifts and corresponding out of plane components as a function of the distance from plane of the molecule are also obtained. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：41 / 48

页数：8

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