Study On Solvent Effect Of 2DAM Molecule

As we know, coumarin compounds due to their multiple physiological activities and superior optical characteristics become widely used in the field of fluorescent dyes as well as laser dyes. The molecular material because of many incomparable advantages to traditional materials and low cost and easy to synthesize has been highly concerned by experimental workers. Due to the rapid development of quantum chemical ab initio calculation theory method, which makes the research of molecular materials develop rapidly.Our study is primarily base on quantum chemistry theory, aiming at two-two ethyl acetamide two methyl malonic acid (2DAM) through theoretical calculation and analysis system, by means of analysis method of real space, the electron transfer direction which is on the excited state of visual observation, theoretical calculation and analysis the solvent effect on the excited state. Using density functional theory in Quantum Chemistry on the molecular optimization has obtained the optimized geometries, the total energy and the excited state properties. Besides we calculate the energy of transition. Then we analyse the absorption spectra on the transfer process and molecular transfer charges within the internal molecule. Solvent model here all use IEFPCM model. First:the absorption spectrum of charges transfer are obtained with two main peaks, respectively 346nm and 221nm. The two peaks respectively represent HOMO to LUMO and HOMO-1 to LUMO+2 transitions. Then calculate the same process of five kinds of solvents. We know that solvent effect is very important to the properties of the materials which reflected in two aspects. One is long range interactions (not including hydrogen bonds only consider the influence of molecular polarity),the other is the short range interaction (hydrogen bond). Does not contain hydrogen bonding solvents we were chosen THF, toluene, acetonitrile, these kinds of solvent effects, for these solvents we mainly study the polarity effect of solvent molecular. The hydrogen bonded solvents we choose methanol, aniline. Here we study the the effect of solvent hydrogen bond of electron transfer to molecular. Number and position are different hydrogen bonds formed different solvent. Therefore, more research the solvents are help us to better understand the molecular. This paper mainly calculated solvation effect of 2DAM molecule in theory, and the related experimental data and give the theoretical explanation. In order to make a reference and theoretical basis of solar cell materials.