Nanjing Univ Sci & Technol;
Dept Chem;
Nanjing 210094;
Peoples R China;
China Acad Engn Phys;
Inst Chem Mat;
Mianyang 610003;
Peoples R China;
benzotrifuroxan(BTF); ab; initio; MO; method; molecular; geometry; electronic; structure; IR; frequency; thermodynamic; property;