title: On the ground and excited state of glycine-glutaric acid: a new organic material.
abstract: In current work, the experimental and theoretical investigation on glycine-glutaric acid (GGA) has been reported. Single crystals of GGA were grown by slow evaporation solution technique in an aqueous solution. Crystal structure and lattice parameters of GGA were confirmed by powder X-ray diffraction analysis. The ground and excited state properties of GGA were obtained within the framework of density functional theory. The calculated infrared spectrum and the S0→S1 transition energy were compared with the earlier reported experimental results and found in good agreement. HOMO-LUMO energy gap was calculated by using RHF/6-31G(d,p) and B3LYP/6-31G(d,p) level of theoretical calculations. Dipole moment of GGA obtained by RHF and B3LYP was found 11.84 and 10.87 D respectively.
authors.affiliation: Department of Physics, College of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia; Crystal Growth Lab, Departamento de Física de Materiales, Universidad Autónoma de Madrid, Madrid 28049, Spain. Electronic address: shkirphysics@gmail.com.
authors.forename: Mohd
authors.initials: M
authors.lastname: Shkir
authors.affiliation: Department of Physics, Manav Rachna College of Engineering, Faridabad, Haryana 121001, India. Electronic address: haiderabbasphy@yahoo.co.in.
authors.forename: Haider
authors.initials: H
authors.lastname: Abbas
mesh_terms: D003460:Crystallization; D005977:Glutarates / Q000737:chemistry*; D005998:Glycine / Q000031:analogs & derivatives* / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D009930:Organic Chemicals / Q000737:chemistry*; D011208:Powders; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D014732:Vibration; D014961:X-Ray Diffraction
chemical_list: D005977:Glutarates; D009930:Organic Chemicals; D011208:Powders; C561505:glutaric acid-glycine; D005998:Glycine
keywords: Calculated IR spectrum; Crystal growth; Excitation energy; Glycine–glutaric acid molecule; Optical properties; Vibrational analysis