title: Synthesis, crystal growth, characterization and theoretical studies of 4-aminobenzophenonium picrate.
abstract: Single crystals of 4-aminobenzophenonium picrate (4ABPP) were grown by slow evaporation of a mixed solvent system methanol-acetone (1:1,v/v) containing equimolar quantities of picric acid and 4-aminobenzophenone. The proton and carbon signals are confirmed by nuclear magnetic resonance spectroscopy. The various functional groups present in the molecule are identified by FT-IR analysis. Optimized geometry, first-order molecular hyperpolarizability (β), polarizability (α), bond length, bond angles and excited state energy from theoretical UV were derived by Hartree-Fock calculations. The complete assignment of the vibrational modes for 4-aminobenzophenonium picrate was performed by the scaled quantum mechanics force field (SQMFF) methodology using potential energy distribution. Natural bond orbital (NBO) calculations were employed to study the stabilities arising from charge delocalization and intermolecular interactions of 4ABPP. The atomic charge distributions of the various atoms present in 4ABPP are obtained by Mulliken charge population analysis. The as-grown crystal is further characterized by thermal and optical absorbance studies.
authors: Department of Chemistry, Annamalai University, Annamalainagar 608 002, India.
authors: A
authors: A
authors: Aditya Prasad
authors: Department of Chemistry, Annamalai University, Annamalainagar 608 002, India.
authors: K
authors: K
authors: Muthu
authors: Department of Chemistry, Annamalai University, Annamalainagar 608 002, India.
authors: M
authors: M
authors: Rajasekar
authors: Department of Chemistry, Annamalai University, Annamalainagar 608 002, India.
authors: V
authors: V
authors: Meenatchi
authors: Department of Chemistry, Annamalai University, Annamalainagar 608 002, India. Electronic address: aumats2009@gmail.com.
authors: S P
authors: SP
authors: Meenakshisundaram
mesh_terms: D066241:Carbon-13 Magnetic Resonance Spectroscopy; D003460:Crystallization; D004055:Differential Thermal Analysis; D004583:Electrons; D007700:Kinetics; D008958:Models, Molecular; D010851:Picrates / Q000138:chemical synthesis* / Q000737:chemistry*; D066244:Proton Magnetic Resonance Spectroscopy; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D055672:Static Electricity; D013818:Thermogravimetry
chemical_list: C000598533:4-aminobenzophenonium picrate; D010851:Picrates; C005858:picric acid
keywords: Crystal growth; FT-IR spectroscopy; HOMO–LUMO; Hyperpolarizability; NMR