Single crystal, spectral, computational studies and in vitro cytotoxicity of 2-chloro-3-formylpyrido[2,1-a]isoquinoline-1-carbonitrile derivative

Keyphrases

• Single Crystal 100%
• Computational Study 100%
• Chloro 100%
• Carbonitrile 100%
• Isoquinoline 100%
• In Vitro Cytotoxicity 100%
• Hydrogen Bonds (H-bonds) 50%
• Carcinoma 50%
• Electronic Structure 50%
• Breast Cancer 50%
• Hyperconjugative Interaction 50%
• Natural Bond Orbital 50%
• Charge Delocalization 50%
• Molecular Structure 50%
• X-ray Crystallography 50%
• Coplanar 50%
• HepG2 50%
• Formyl 50%
• Cytotoxicity Assay 50%
• MCF-7 50%
• Colon Adenocarcinoma 50%
• Time-dependent Density Functional Theory 50%
• Gauge Invariant 50%
• Electron Density 50%
• Intermolecular Hydrogen Bond 50%
• Pyrido 50%
• Configuration Space 50%
• B3LYP 50%
• Frontier Molecular Orbitals 50%
• Polarizable Continuum Model 50%
• 1H NMR Chemical Shifts 50%
• Harmonic Vibrational Frequencies 50%
• Atomic Orbitals 50%
• Spectral Method 50%
• Monoclinic Crystal System 50%

Chemistry

• Single Crystalline Solid 100%
• Isoquinoline 100%
• 1H NMR Spectroscopy 50%
• Hydrogen Bonding 50%
• Space Group 50%
• Molecular Structure 50%
• X-Ray Crystallography 50%
• Monoclinic Space Group 50%
• Electronic State 50%
• Time-Dependent Density Functional Theory 50%
• Vibrational Frequency 50%
• Electron Density 50%
• DFT-B3LYP Calculation 50%
• Frontier Orbital 50%
• stability 50%
• Natural Bond Orbital Analysis 50%
• Atomic Orbital 50%
• Chemical Shift 50%