Synthesis and structural analysis of novel indole derivatives by XRD, spectroscopic and DFT studies
作者： Sobia Tariq , Abdul Rauf Raza , Muhammad Khalid , Syeda Laila Rubab , Muhammad Usman Khan
DOI: 10.1016/J.MOLSTRUC.2019.127438
关键词: Bond length 、 Computational chemistry 、 Chemistry 、 Time-dependent density functional theory 、 Density functional theory 、 Molecular orbital 、 Molecular geometry 、 Indole test 、 Molecule 、 Proton NMR
摘要: … We also determined the frontier molecular orbital (FMO), global reactivity parameters and … The FMO and MEP analysis were executed using 6-311 + G(d,p) basis set and B3LYP level of …
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