Synthesis, spectroscopic characterization, X-ray structure and DFT calculations of Ni(II)bis(3,4 dimethoxybenzoate)bis(nicotinamide) dihydrate

• Published in: Heterocyclic communications 2017-04, Vol.23 (2), p.115-123
• Main Authors: Kaya, Elif Çelenk, Kaya, Afşin Ahmet, Demircioğlu, Zeynep, Büyükgüngör, Orhan
• Format: Article
• Language: English
• Subjects: Density functional theory; density functional theory (DFT); Diffraction; Fukui function analysis; Function analysis; Molecular orbitals; Molecular structure; natural bond analysis; natural population analysis; Nicotinamide; Optical properties; Single crystals; Stereochemistry; Structural analysis
• ISSN: 0793-0283; 2191-0197
• DOI: 10.1515/hc-2016-0099

A single crystal of Ni(II)bis(3,4 dimethoxybenzoate)bis(nicotinamide) dihydrate, formulated as C NiO (I), was characterized in the solid state by infra-red (IR), ultra-violet (UV) and single crystal X-ray diffraction analysis at 296 K as mononuclear with a distorted octahedral stereochemistry. The complex consists of a six-coordinate Nickel atom in a distorted octahedral environment constructed from two N atoms and four O atoms and crystallizes in the monoclinic space group with =27.7680(16) Å, =8.5748(3) Å, =17.8018(9) Å, α=90°, =108.154(4)°, γ=90°, =4. The molecular structure and geometry was also optimized using the B3LYP density functional theory method employing the 6-31G(d) basis set. The molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis, nonlinear optical properties (NLO) and natural bond analysis (NBO), Mulliken population analyis, natural population analysis (NPA) and Fukui function analysis were also described.