Computational study of reactivity and solubility of Rubescin D and E molecules in gas phase and in solvent media using Hartree-Fock and DFT methods |
| |
| Institution: | 1. University of Yaounde I, Faculty of Science, Department of Physics, P.O. Box 812, Yaounde, Cameroon;2. CETIC (Centre d''Excellence Africain en Technologies de l''Information et de la Communication), Université de Yaoundé I, B.P. 8390, Yaoundé, Cameroon;3. University of Bamenda, National Higher Polytechnic Institute, Department of Electrical and Electronic Engineering, P.O. Box 39, Bambili, Cameroon;4. University of Dschang, IUT Bandjoun, Department of General and Scientific Studies, P.O. Box 134, Bandjoun, Cameroon;1. Department of Physics, PSG College of Arts and Science, Coimbatore 641014, India;2. Research and Development Centre, Bharathiar University, Coimbatore 641046, India;3. Department of Chemistry, Presidency College, Chennai 600005, Tamil Nadu, India;4. Department of Physics, The New College, Chennai 600014, India;1. Department of Pharmacy, The First Hospital of China Medical University, No.155 Nnajing Street, Heping District, Shenyang 110000, China;2. School of Pharmacy, China Medical University, Shenyang, Liaoning Province, 110001, China;1. Faculty of Chemistry, University of Wrocław, ul. F. Joliot-Curie 14, 50–383 Wrocław, Poland;2. Department of Fuels Chemistry and Technology, Wrocław University of Science and Technology, ul. Gdańska 7/9, Wrocław 50-344, Poland |
| |
| Abstract: | The quantum chemical methods were used to study the global and local reactivity, the energy and free energy of solvation, the partition coefficient and the solubility of Rubescin D and E in gas phase and some solvents media using the IEF-PCM model. The analysis of energy and free energy of solvation shows that the molecules are thermodynamically more stable in water. The values of electrophilicity index, chemical potential, hardness and maximum charge transfer indexes have revealed that both molecules can react easily in water. C2 and C62; C57 and C32; are preferred site for electrophilic and free radical attack. The log P values show that Rubescin D and E are lipophilic and can be delivered orally. The log S values are also calculated and found to be in the range of -1 to -5 at all the levels used. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
