Theoretical Study and Structural Analysis of 2, 6, 8, 12- Tetra Acetyl 4, 10- Dibenzyl Hexaaza Isowurtzitane (TADBIW) by DFT Method
The conformational analysis and electronic structure of tetraacetyldibenzyl hexaazaisowurtzitane (TADBIW) have been studied by density functional theory (DFT).Six conformations of TADBIW were obtained. Full geometry optimization, AIM and NBO analysis for the six conformations of TADBIW were performed at the B3LYP/6-311++G (d,p) level. The geometry and electronic structures of six conformations were analyzed. The C-C bond linking two five-membered rings and the boat shaped six-membered ring are important factors in stabilizing molecular skeleton. Furthermore, computational results reveal that skeleton tension, repulsive interactions and steric hindrance are three superior factors in determining the most stable conformer of TADBIW.Based on the relative energies, T4 conformer is more stable than others in all computational levels due to the above mentioned factors.
BAYAT Yadollah MOHAMADZADEH Jahani Peyman
Faculty of Chemistry and Engineering Chemistry, Malek Ashtar University of Technology, Tehran 16765- Department of Chemistry, Faculty of Science, University of Sistan and Baluchestan, Zahedan 98135-674
国际会议
2011 International Autumn Seminar on Propellants,Explosives and Pyrotechnics(2011国际推进剂、炸药、烟火技术秋季研讨会)
南京
英文
861-868
2011-09-20（万方平台首次上网日期，不代表论文的发表时间）