- 作者: 陳培中
- 作者服務機構: 中正理工學院應用化學系
- 中文摘要: Three ab initio calculations (HF/6-31G, HF/6-31G*, and HF/6-31G**) on 2,4,6-trinitrotoluene were made. The results compare well with X-ray data, except dihedral angles of NO/sub 2/ relative to the plane of the benzene ring. The deviations are attributed to packing forces and steric effects in the crystal. The most stable structure was a torsional angle 10.degree. of the methyl top with the benzene ring, unlike toluene. The rotational barriers of the methyl top and the 4-nitro group are small. Hydrogen bonding, dipole moments and total atomic charges are calculated.
- 英文摘要: --
- 中文關鍵字: Ab Initio; Torsional Angle; Internal Rotation; Hydrogen Bond; Dipole Moment; Molecular Orbital Calculation
- 英文關鍵字: 從頭開始計算法;扭角;內部旋轉;氫鍵;偶極矩;分子軌域計算