Growth, Structural, Second Harmonic Generation and Quantum Chemical Analysis of N,N'-Diphenylguanidinium Nicotinate Hydrate

Solution growth approach was used to create N,N՛-Diphenylguanidinium Nicotinate Monohydrate (DPGNH) single crystals with a fine habitat. X-ray diffraction examination of crystal revealed the structural characteristics. Density Functional Theory (DFT) investigations were carried out divulge structural, spectral, Frontier Molecular Orbitals (FMO’s) and Non-Linear Optical (NLO) properties at molecular level. The structure DPGNH optimized utilizing B3LYP/6-31G (d,p) level theory. This further examine computed UV-vis spectra. FMO’s explored known about electron transfer within molecule. In order shed light on Second Harmonic Generation (SHG) level, NLO characteristics evaluated using DFT. By Kurtz-Perry powder approach, experimental examined.