Studies on the Dihedral Angle and Torsional Barriers for 4,4′-Bipyridine

• 作 者: CHEN Wen-kai LU Chun-hai XU Ji
• 机 构: DepartmentofChemistry
• 出 处: 合成化学
• 发表日期: 2004年z1期
• 关键词: 4 4′ -bipyridine QUANTUM chemistry DENSITY FUNCTIONAL theory dihedral ANGLE 4
• 基金项目: Supported by the Fujian Provincial Department of Education (JA03020)

Using the Hartree-Fock, MP2, and the B3LYP, BLYP, mPW1PW91 density functional methods, each combined with the 6-31G(d), 6-311G(d), 6-311+(d), 6-311++G(d, p) cc-pvdz and cc-pvtz basis sets, the equilibrium geometry of 4,4′ -bipyridine was optimized and the