title: Structural and vibrational spectral investigations of melaminium glutarate monohydrate by FTIR, FT-Raman and DFT methods.
abstract: Melaminium glutarate monohydrate has been synthesised and FTIR and FT-Raman spectral investigations are carried out. The molecular geometry and vibrational frequencies of melaminium glutarate monohydrate in the ground state have been determined by using B3LYP method with 6-31++G(**), 6-31++G and cc-pVDZ basis sets. The stability of the system, inter molecular hydrogen bonding and the electron donor-acceptor interactions of the complex have been investigated by using natural bonding orbital analysis. It reveals that the N-H⋯O and O-H⋯O intermolecular interactions significantly influence crystal packing of this molecular complex. The glutarate anion forms hydrogen bonds to the melaminium cation as the proton donor of the type N-H⋯O with a distance (N⋯O)=2.51 Å. It is also linked by other hydrogen bonds to the water molecule of the type O-H⋯O with (O⋯O)=2.82 Å and to the amino (NH2) group of melaminium cation of the type N-H⋯O with (N⋯O)=2.82 Å as the proton acceptor. The electrostatic potential of the complex is in the range +1.892e×10(-2) to -1.892e×10(-2). The limits of total electron density of the complex is +6.679e×10(-2) to -6.679e×10(-2).
authors.affiliation: Department of Chemistry, Arignar Anna Govt. Arts & Science College, Karaikal 609 605, India. Electronic address: varjunftir@yahoo.com.
authors.forename: V
authors.initials: V
authors.lastname: Arjunan
authors.affiliation: Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Wroclaw, Poland.
authors.forename: M K
authors.initials: MK
authors.lastname: Marchewka
authors.affiliation: Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry 605 008, India.
authors.forename: Arushma
authors.initials: A
authors.lastname: Raj
authors.affiliation: Department of Chemistry, Shanghai Normal University, Shanghai 200234, China.
authors.forename: Haifeng
authors.initials: H
authors.lastname: Yang
authors.affiliation: School of Sciences and Humanities, Vel Tech University, Avadi, Chennai 600 062, India.
authors.forename: S
authors.initials: S
authors.lastname: Mohan
mesh_terms: D000838:Anions; D002412:Cations; D003460:Crystallization; D005977:Glutarates / Q000737:chemistry*; D006860:Hydrogen Bonding; D016014:Linear Models; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D014227:Triazines / Q000737:chemistry*; D014732:Vibration; D014867:Water / Q000737:chemistry
chemical_list: D000838:Anions; D002412:Cations; D005977:Glutarates; D014227:Triazines; C000598711:melaminium glutarate monohydrate; D014867:Water
keywords: DFT; FT-Raman; FTIR; Melaminium glutarate monohydrate