Structure, bonding, and energetic properties of nitrile-borane complexes: RCN-BH₃

Keyphrases

• Acetonitrile 100%
• Atoms in Molecules 33%
• Aug-cc-pVTZ 66%
• B-N Bond 66%
• Bending Mode 33%
• Binding Energy 66%
• Bonding Properties 100%
• Borane Complexes 100%
• Charge Transfer 33%
• Complex Formation 33%
• Covalent Character 33%
• Density Functional Theory 33%
• Electronegative 33%
• Energetic Properties 100%
• Energy Decomposition Analysis 33%
• Frequency Calculation 33%
• Frequency Shift 33%
• Hartree-Fock Calculations 33%
• Local Vibrational Modes 33%
• Media Effects 33%
• N-distance 100%
• Natural Bond Orbital 33%
• Nitriles 100%
• Overall Stability 33%
• Pauli Repulsion 33%
• Post-Hartree-Fock 33%
• Sensitive Mode 33%
• Structural Properties 66%
• Structure-property Relationships 100%
• Substituent Effect 33%
• Via Density 33%

Chemistry

• Binding Energy 100%
• Borane 100%
• Density Functional Theory 50%
• Energetics 100%
• formation 100%
• Møller-Plesset Perturbation Theory 100%
• Natural Bond Orbital Analysis 50%
• Nitrile 100%
• Post-Hartree-Fock Calculation 50%
• stability 50%
• Substituent Effect 50%