自然键轨道
化学
离域电子
分子中的原子
电子定域函数
二聚体
分子
氢键
密度泛函理论
计算化学
单体
电子密度
化学物理
分子轨道
电子离域
电子
聚合物
量子力学
物理
有机化学
作者
B.S. Arun Sasi,A.R. Twinkle,C. James
标识
DOI:10.1016/j.molstruc.2017.03.125
摘要
The density functional theoretical (DFT) calculations have been carried out at the B3LYP/6-311G(d,p) level of theory for nitroxoline monomer and dimer molecule. The dimer molecule formed between two nitroxoline subunits has the largest stability, and is held together by two OH⋯N hydrogen bonds. Stability of the molecule arising from hyperconjugative interaction and intra/inter molecular charge transfer has been analyzed using natural bond orbital (NBO) analysis. The topological analysis of electron localization function (ELF) provides effect of delocalization. Quantum theory of atoms in molecule (QTAIM) has been applied to gain deep understanding to the existence of intra- and inter-molecular interaction.
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