运用密度泛函理论方法B3LYP,选取6-31G(d,p)和6-31G(d)两种基组对C6FmH6-m(m=1～6)进行了几何优化,并对优化结构运用B3LYP/6-31G(d,p)方法进行了键能计算,选用B3LYP-GIAO/6-31++G(d,p)方法进行核无关化学位移(Nucleus-Independent Chemical Shifts,NICS)的计算.研究表明,所研究的氟代苯的基态均呈平面几何结构,6-31G(d,p)基组计算的键长、键角的结果与实验值更加吻合,其芳香性都较苯的大,且随取代F数目的增加而增大.用NBO对分子总NICS及各键对NICS的贡献进行了分解,结果显示,氟的pz孤对电子参与六元环π键的形成是使氟代苯分子芳香性变大的主要原因.
Quantum computers are famous for their ability to crack cryptographic codes, efficiently search large databases,and easily simulate quantum *** the vibrational state approach,quantum logic operations are performed by ...
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Quantum computers are famous for their ability to crack cryptographic codes, efficiently search large databases,and easily simulate quantum *** the vibrational state approach,quantum logic operations are performed by applying femtosecond infrared laser pulse optimized to include the desired vibrational transition
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