Ab initio investigation of the competition of pnicogen, halogen, and hydrogen bonds resulting from the interactions between cyanophosphine and hypohalous acids
Mohammadmehdi Moradkhani, Ali Naghipour, Yunes Abbasi Tyula
Topics & Concepts
Natural bond orbitalElectronegativityChemistryAb initioBasis setHydrogen bondComputational chemistryHalogen bondAtoms in moleculesMoleculeBond lengthAtom (system on chip)Interaction energyHalogenCrystallographyDensity functional theoryOrganic chemistryEmbedded systemAlkylComputer scienceCrystallography and molecular interactionsCrystal structures of chemical compoundsNonlinear Optical Materials Research