شماره ركورد كنفرانس :
4753
عنوان مقاله :
A computational investigation of novel bithiazole as anticancer biocompound
عنوان به زبان ديگر :
A computational investigation of novel bithiazole as anticancer biocompound
پديدآورندگان :
Hosseinian Akram hoseinian@ut.ac.ir University of Tehran , Taheri Azita University of Tehran
كليدواژه :
Computational investigation , Theritical caculation , Bithiazole , B3LYP method , 6 , 311G** , basis se
عنوان كنفرانس :
اولين كنفرانس بين المللي محاسبات و سامانه هاي توزيع شده
چكيده فارسي :
In this paper, a computational investigation of novel compounds containing bithiazole rings have been done with the B3LYP method employing the 6-311G**basis set. The calculated results propose that the latter is more accurate to the experimental data. The structural parameters from the theory are close to those of the crystal, and the computational frequencies are in agreement with the experimental data. All the electronic structure calculations were carried out using GAUSSIAN 98.
چكيده لاتين :
In this paper, a computational investigation of novel compounds containing bithiazole rings have been done with the B3LYP method employing the 6-311G**basis set. The calculated results propose that the latter is more accurate to the experimental data. The structural parameters from the theory are close to those of the crystal, and the computational frequencies are in agreement with the experimental data. All the electronic structure calculations were carried out using GAUSSIAN 98.
