[Quantum chemistry study on fluorescence spectra of six coumarin dyes].

A theoretical study on fluorescence spectra of six coumarin dyes is given in the present paper. Their geometric configurations were optimized by semi-empirical method AM1. For all optimal configurations, there is no imaginary frequency in vibrational analysis.

[Quantum chemistry study on fluorescence spectra of three aromatic hydrocarbons].

In the present paper, the fluorescence spectra of three common pesticides, isoprocarb, metolcarb and pirimicarb, were theoretically studied. The geometries of these compounds were fully optimized by density function theory (DFT) method at the B3LYP/6-31+G level. The three compounds under study were confirmed as true minima on the potential energy surface in the presence of only real frequencies by the vibrational analysis.

[Quantum chemistry study on fluorescence spectra of three aromatic hydrocarbons].

A theoretical study on fluorescence spectra of three common pesticide compounds, iprodione, acetamiprid and carbaryl, is reported in the present paper. Their geometric configurations were optimized by ab initio method at B3LYP/6-31G level. Vibrational analyses were performed, and there was no imaginary frequency in their vibrational spectra.

[Quantum chemistry study on fluorescence spectra of four flavonoid compounds].

The semi-empirical method PHF/PM3 of quantum chemistry was used for studying the fluorescence spectra of four flavonoid compounds. Firstly, the geometries of these four compounds were optimized by energy gradient method. The results show that in these four copmounds, the two six-membered rings on the left are in the same plane, but these are different torsion angles between this plane and the benzene-ring plane on the right.

[Quantum chemistry study on fluorescence spectra of three flavonoid compounds].

A theoretical study on three flavonoid compounds by semi-empirical method is presented in the present paper. Their geometric configurations were optimized by the semi-empirical method RHF/PM3. For all the optimal configurations, there is no imaginary frequency in vibrational analyses.

[Study on fluorescence spectra of four kinds of pyrazoline dimers].

The fluorescence spectra of four kinds of pyrazoline dimers have been studied. Their geometric configurations have been optimized by semi-empirical method RHF/AM1 of quantum chemistry. There is no imaginary frequency in vibrational analysis.

[Quantum chemistry study on fluorescence spectra of three kinds of amino acids].

Quantum chemistry calculation of fluorescence spectrum offers certain theoretical reference for designing and selecting fluorescent analysis methods of amino acids. A theoretical study on fluorescence spectra of three kinds of amino acids by semi-empirical AM1 is given in this paper. After geometries of the three compounds are optimized, it is known that the titled compounds have rigid planar construction and big unlocalized pi bond from structural parameters.