A theoretical study on structural, spectroscopic, electronic and electric properties of 4-chloro 4-nitrostilbene

Organic crystals based on the donor and acceptor conjugated system display excellent nonlinear optical properties. In this study, nonlinear optical single crystal 4-chloro 4-nitrostilbene has been modeled on the basis of density functional theory. Infrared, ultraviolet-visible and nuclear magnetic resonance spectra have been simulated based on optimized structure. Small energy gap between highest occupied molecular orbital and lowest unoccupied molecular orbital implies that charge transfer occurs in title molecule. Nonlinear optical analysis show that the title molecule can be used as an effective nonlinear optic material. From natural bonding orbital analysis, charge transfer and conjugative interactions have been proved for this molecule. Additionally, the major contributions from molecular orbitals to electronic transitions have been investigated theoretically