The general relationship for calculating indirect nuclear spin spin coupling constants of 1 J N=N and 1 J N=C has been derived. The coupling constants are mainly affected by bond polarization and hybridization of bond...The general relationship for calculating indirect nuclear spin spin coupling constants of 1 J N=N and 1 J N=C has been derived. The coupling constants are mainly affected by bond polarization and hybridization of bonding atoms.The coupling constants evaluated by use of these concrete ralationships are in good agreement with the experimented data.展开更多
为了研究自然杂化轨道计算结果与核自旋偶合常数的相关性 ,本文进行了从头算级别的自然杂化轨道计算。采用STO 3G基组 ,利用Lowdin正交化原子轨道基组下的密度矩阵 ,得到了分子中各原子的杂化轨道、净电荷与13 C H、13 C 13 C键自旋偶...为了研究自然杂化轨道计算结果与核自旋偶合常数的相关性 ,本文进行了从头算级别的自然杂化轨道计算。采用STO 3G基组 ,利用Lowdin正交化原子轨道基组下的密度矩阵 ,得到了分子中各原子的杂化轨道、净电荷与13 C H、13 C 13 C键自旋偶合常数1JCH和1JCC之间关系式。展开更多
文摘The general relationship for calculating indirect nuclear spin spin coupling constants of 1 J N=N and 1 J N=C has been derived. The coupling constants are mainly affected by bond polarization and hybridization of bonding atoms.The coupling constants evaluated by use of these concrete ralationships are in good agreement with the experimented data.
