Intramolecular charge transfer model in fluorescence processes

被引：6

作者：

Piedras, Alejandro ^{[1
]}

Gomez, Badhin ^{[1
]}

Carmona-Espindola, Javier ^{[1
]}

Arroyo, Ruben ^{[1
]}

Gazquez, Jose L. ^{[1
]}

机构：

[1] Univ Autonoma Metropolitana Iztapalapa, Dept Quim, Av San Rafael Atlixco 186, Mexico City 09340, DF, Mexico

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2016年 / 135卷 / 10期

关键词：

Absorption energy; Emission energy; Fluorescence wavelength; Fluorescence intensity; Oscillator strengths; Hardness; Fukui function; Dual descriptor; Time-dependent density functional theory; DENSITY-FUNCTIONAL THEORY; HARD/SOFT-ACID/BASE PRINCIPLE; CORRELATED MOLECULAR CALCULATIONS; MAXIMUM HARDNESS PRINCIPLE; FRONTIER-ELECTRON THEORY; WOODWARD-HOFFMANN RULES; GAUSSIAN-BASIS SETS; EXCITATION-ENERGIES; DUAL DESCRIPTOR; CHEMICAL-REACTIVITY;

D O I：

10.1007/s00214-016-1997-3

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：

The absorption-emission processes that characterize the fluorescent phenomena are analyzed by assuming that the changes in the ground state electronic density, when the system is promoted to the first excited state, and that the changes in the first excited state electronic density, when the system decays to a ground state with a distorted geometry, can be interpreted as intramolecular charge transfer processes. Thus, it is shown that in this context the hardness is the property that describes the absorption and the emission energies. Additionally, it is indicated that the substituent effects on the oscillator strengths may be described through the frontier molecular orbital condensed Fukui functions for the charge donating process.

引用

页数：9

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