Boron nitride substituted 12-crown-4 ether: Theoretical study of structural, thermochemical, and nonlinear optical properties

The structures and stability of 531 novel boron nitride substituted isomers of 12-crown-4 ether verified theoretically. For a collection of 23 selected BN isomers, structural geometry, vibrational stability, energy gaps, natural bond population analysis, and nonlinear optical responses investigated theoretically. The changes of standard enthalpies for ionization reactions and electron affinity reactions studied as well. The presence of double bonds in BN isomers of 12c4 might develop their host-guest chemistry. Moreover, the results of ionization potentials and electron affinities calculated by single point calculations showed good correlation with those of thermochemistry ones. The observed correlations clearly suggest a lower cost of computations for the mentioned physical properties. The polarizability and hyperpolarizability results introduced some BN substituted crown ethers as efficient candidates for construction of practical devices for optical harmonic generation and signal processing.