شماره ركورد كنفرانس :
3834
عنوان مقاله :
AB INITIO THEORETICAL STUDY ON ELECTRONIC SPECTRA OF PYRIMIDINE AND TRIAZINE MOLECULES
پديدآورندگان :
Elchian Paniz pelchian1990@gmail.com School of Chemistry, College of Science, University of Tehran, Tehran 14176, Iran; , Shayesteh AliReza ashayesteh@ut.ac.ir School of Chemistry, College of Science, University of Tehran, Tehran14176, Iran;
كليدواژه :
pyrimidine , triazine , MRCI , NEVPT2 , TD , DFT
عنوان كنفرانس :
نوزدهمين سمينار شيمي فيزيك ايران
چكيده فارسي :
The azabenzenes are important parent molecular systems for numerous compounds such as the biologically active nicotinic acid or the nucleotides cytosine, uracil, and thymine and have been subjects of extensive spectroscopic studies We report on several π-π* and n-π* singlet and triplet excited states of pyrimidine and s-triazin with different theoretical methods.
