Fluorescence, computational enactments of dimethyl N,N′-[(ethyne-1, 2-di-yl)Bis-(1,4-phenyl-ene carbon-yl)]bis-(l-alaninate) crystals
K. Senthil Kannan, P. Thamarikannan, V. Kalaipoonguzhali, K. Venkatachalam, S. Kannan, A. Justin Adaikala Baskar
Abstract
DLA crystals are of NLO type of second order and are having wide scope of uses in many applications in refrangibility and which have Empirical formula as C24H24N2O6, Crystal system is Monoclinic, Space group is P21 and lattice parameters are a as 4.9410 Å, b as 39.0151 Å, c as 5.8446 Å, βas 100.91° and Volume is 1126.68 Å3 and crystallite size is 0.25x0.16x0.25 mm3. The FL property is measured for DLA crystals and found that the emission peak is at 396 nm and band gap is 3.133 eV suitable for non centrosymmetric crystals. The crystals of DLA are crammed for MEP, HOMO-LUMO, Surface plots, IR by DFT.
Topics & Concepts
CrystalliteMonoclinic crystal systemFluorescenceSubstituentCrystal structureCrystallographyLattice (music)Materials scienceCrystal (programming language)ChemistryStereochemistryOpticsPhysicsAcousticsProgramming languageComputer scienceMolecular Junctions and NanostructuresLuminescence and Fluorescent MaterialsOrganic Electronics and Photovoltaics