title: Growth mechanism, electronic spectral investigation and molecular orbital studies of L-prolinium phosphate.
abstract: By using atomic force microscopy, birth and spread has proved to be the primary growth mechanism for L-prolinium phosphate (LPP). The phenomenon of newly formed islands expanding to the edge of the preceding terrace was observed. The optimized molecular structure and the molecular properties were calculated by density functional theory method. Natural bond orbital analysis was carried out to demonstrate the various inter and intramolecular interactions that are responsible for the stabilization of LPP leading to high NLO activity. Molecular electrostatic potential, frontier molecular orbital analysis and thermodynamic properties were investigated to get a better insight of the molecular properties. Global and local reactivity descriptors were computed to predict the reactivity and reactive sites on the molecules. Non-linear optical (NLO) properties such as the total dipole moment (μ) and first order hyperopolarizability (β) were also calculated to predict NLO behavior.
authors.affiliation: School of Physics and Technology, University of Jinan, Jinan 250022, Shandong Province, PR China. Electronic address: lxj@mail.sdu.edu.cn.
authors.forename: Xiaojing
authors.initials: X
authors.lastname: Liu
authors.affiliation: School of Physics and Technology, University of Jinan, Jinan 250022, Shandong Province, PR China.
authors.forename: Xin
authors.initials: X
authors.lastname: Sun
authors.affiliation: School of Physics and Technology, University of Jinan, Jinan 250022, Shandong Province, PR China.
authors.forename: Xijin
authors.initials: X
authors.lastname: Xu
authors.affiliation: School of Physics and Technology, University of Jinan, Jinan 250022, Shandong Province, PR China.
authors.forename: Ping
authors.initials: P
authors.lastname: Sun
mesh_terms: D003460:Crystallization; D018625:Microscopy, Atomic Force; D008958:Models, Molecular; D008968:Molecular Conformation; D017711:Nonlinear Dynamics; D010710:Phosphates / Q000737:chemistry*; D011392:Proline / Q000737:chemistry*; D011789:Quantum Theory; D055672:Static Electricity
chemical_list: D010710:Phosphates; D011392:Proline
keywords: Density functional theory; Electrical properties; Optical materials; l-Prolinium phosphate