title: Synthesis, spectroscopic characterization, X-ray structure, and DFT calculations of some new 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxamides.
abstract: A series of novel 1,4-dihydro-2,6- dimethyl-3,5-pyridinedicarboxamides were synthesized and characterized by infrared absorption spectrum (IR), proton nuclear magnetic resonance (1H NMR), elemental analysis, ultraviolet spectrum (UV), and fluorescence techniques, together with X-ray single crystal diffraction. The results of density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations provided a reasonable explanation on the molecular structures, the molecular frontier orbital, and the spectra of electronic absorption and emission. The present work will be helpful to systematically understanding of the structures and the optical properties of 1,4-dihydropyridines for studying the structure-activity relationship and to develop new drugs and their analytical methods.
authors.affiliation: College of Food Science and Light Industry, Nanjing Tech University, Nanjing, China.
authors.forename: Yi
authors.initials: Y
authors.lastname: Li
authors.affiliation: Department of Chemical and Pharmaceutical Engineering, Southeast University ChengXian College, Nanjing, China.
authors.forename: Yuan-Yuan
authors.initials: YY
authors.lastname: Liu
authors.affiliation: College of Science, Nanjing Tech University, Nanjing, China.
authors.forename: Xue-Jun
authors.initials: XJ
authors.lastname: Chen
authors.affiliation: College of Food Science and Light Industry, Nanjing Tech University, Nanjing, China.
authors.forename: Xiao-Hui
authors.initials: XH
authors.lastname: Xiong
authors.affiliation: College of Science, Nanjing Tech University, Nanjing, China.
authors.forename: Fang-Shi
authors.initials: FS
authors.lastname: Li
mesh_terms: D000577:Amides / Q000737:chemistry*; D018360:Crystallography, X-Ray; D015195:Drug Design; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D011725:Pyridines / Q000138:chemical synthesis / Q000737:chemistry*; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D055672:Static Electricity
chemical_list: D000577:Amides; D011725:Pyridines