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 etherverified theoretically. For a collection of 23 selected BN isomers, structural geometry, vibrationalstability, energy gaps, natural bond population analysis, and nonlinear optical responses investigatedtheoretically. The changes of standard enthalpies for ionization reactions and electron affinityreactions studied as well. The presence of double bonds in BN isomers of 12c4 might develop theirhost-guest chemistry. Moreover, the results of ionization potentials and electron affinities calculatedby single point calculations showed good correlation with those of thermochemistry ones. Theobserved correlations clearly suggest a lower cost of computations for the mentioned physicalproperties. The polarizability and hyperpolarizability results introduced some BN substituted crownethers as efficient candidates for construction of practical devices for optical harmonic generation andsignal processing.