title: Theoretical investigation on the non-linear optical properties, vibrational spectroscopy and frontier molecular orbital of (E)-2-cyano-3-(3-hydroxyphenyl)acrylamide molecule.
abstract: The vibrational frequencies of (E)-2-cyano-3-(3-hydroxyphenyl)acrylamide (HB-CA) in the ground state have been calculated using density functional method (B3LYP) with B3LYP/6-311++G(d,p) basis set. The analysis of natural bond orbital was also performed. The IR spectra were obtained and interpreted by means of potential energies distributions (PEDs) using MOLVIB program. In addition, the results show that there exists C-H⋯O hydrogen bond in the title compound, which is confirmed by the natural bond orbital analysis. The predicted NLO properties show that the title compound is a good candidate as nonlinear optical material. The analysis of frontier molecular orbitals shows that HB-CA has high excitation energies, good stability and high chemical hardness. The analysis of MEP map shows the negative and the positive potential sites.
authors.affiliation: College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, China; Luoyang Key Laboratory of Photoelectric Functional Materials, Henan University of Science and Technology, Luoyang 471023, China. Electronic address: lorna639@126.com.
authors.forename: Li
authors.initials: L
authors.lastname: Xiao-Hong
authors.affiliation: College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, China.
authors.forename: Cui
authors.initials: C
authors.lastname: Hong-Ling
authors.affiliation: College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, China.
authors.forename: Zhang
authors.initials: Z
authors.lastname: Rui-Zhou
authors.affiliation: College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China.
authors.forename: Zhang
authors.initials: Z
authors.lastname: Xian-Zhou
mesh_terms: D000178:Acrylamides / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D009584:Nitrogen / Q000737:chemistry; D010100:Oxygen / Q000737:chemistry; D013057:Spectrum Analysis / Q000379:methods; D055672:Static Electricity; D014732:Vibration
chemical_list: C000600014:2-cyano-3-(3-hydroxyphenyl)acrylamide; D000178:Acrylamides; D009584:Nitrogen; D010100:Oxygen
keywords: (E)-2-cyano-3-(3-hydroxyphenyl)acrylamide; DFT; Frontier molecular orbital; IR spectra; NBO analysis