[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. On these bases, their electronic spectra were calculated by CIS method at B3LYP/6-31+G level. The calculated results are basically consistent with the experimental values. In addition, the results also indicate that the intramolecular hydrogen bonding in N-1 compound has formed and the bond length is about 0.234 8 nm.
Zhang
Shu
S
College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, China.
Liu
Shan
S
Su
Yu
Y
Liao
Xian-Wei
XW
D000620:Aminoimidazole Carboxamide / Q000031:analogs & derivatives / Q000737:chemistry; D012721:Carbaryl / Q000737:chemistry; D006827:Hydantoins / Q000737:chemistry; D006841:Hydrocarbons, Aromatic / Q000737:chemistry*; D006860:Hydrogen Bonding; D008956:Models, Chemical; D015394:Molecular Structure; D000073943:Neonicotinoids; D010575:Pesticides / Q000737:chemistry*; D011725:Pyridines / Q000737:chemistry; D011789:Quantum Theory; D013050:Spectrometry, Fluorescence / Q000379:methods*; D014732:Vibration
D006827:Hydantoins; D006841:Hydrocarbons, Aromatic; D000073943:Neonicotinoids; D010575:Pesticides; D011725:Pyridines; D000620:Aminoimidazole Carboxamide; C464485:acetamiprid; D012721:Carbaryl; C033148:iprodione