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In this study, the most stable conformation of 1,4-diaminobutane molecule were determined form the previous works. The geometrical parameters and vibrational frequencies of the most stable conformation of 1,4-diaminobutane were calculated by B3LYP/6-311G(d,p) level of theory. Vibrational frequencies of 1,4-diaminobutane assignment and the Infrared and Raman intensity was determined by means of DFT. Also, the dipole moment, electronegativity, electron affinities etc. of the 1,4-diaminobutane were calculated by using DFT approximation. Image 1 • The most stable conformation of 1,4-diaminobutane molecule is determined form the previous works. • The geometrical parameters and vibrational frequencies of the most stable conformation were calculated. • Vibrational frequencies of 1,4-diaminobutane assignment and the Infrared and Raman intensity was determined. • Some electronic properties such as dipole moment, electronegativity, electron affinities etc. of 1,4-diaminobutane are calculated using DFT approximation. [ABSTRACT FROM AUTHOR]

In this article, new experimental results of the morphological and optical properties of thin films of 4-(dicyanomethylene)-2-methyl-6-(4-dimethylaminostyryl)-4H-pyran co-doped by 8-hydroxyquinoline zinc (Znq 2) for different concentrations were presented. The physical vapor deposition in a high vacuum was used to create the thin films on glass substrates with a thickness of 100 nm. The morphological properties of the samples were identified using the Atomic Force Microscopy (AFM) apparatus in tapping mode. TEM images show amorphous structures. The phase composition of the samples was assessed using FTIR methods. The Tauc plot approach was used to examine the measured transmittance spectra in order to estimate the energy gap. Analysis of the results showed that the co-doping of DCM thin film by Znq 2 influenced the structural and optical properties of the samples. To evaluate the experimental results found, theoretical calculations based on the maximum one-photon absorption (OPA) wavelengths of DCM and Znq 2 have been first measured through the UV–Vis spectral technique. Then, the experimental conclusions on values for DCM and Znq 2 have been compared with their corresponding simulation data procured from the time-dependent self-consistent-field (TD-SCF) computation utilizing the density functional theory (DFT) at B3LYP/6-311G(d,p) level. Besides, we have explored the first and second frontier molecular orbitals (MOs) for title compounds and their energy gaps via the DFT procedure. The calculations of maximum OPA wavelengths and the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) contributions on both molecules have also been crosschecked with the results of already published data in the literature. • The co-deposition of the films of Znq 2 and DCM was prepared by vacuum evaporation. • Doping has strongly influenced the structure of the thin films. • Multiple gap values were experimentally observed in the thin films. • TDDFT/B3LYP level of theory was employed to determine the maximum OPA wavelengths and HOMO-LUMO energy gaps of Znq 2 and DCM. [ABSTRACT FROM AUTHOR]

Two new macrocyclic dibenzotetraaza[14]annulene (DBTAA) compounds with indolenine (5) and pyridoindolenine (6) moieties were synthesized and characterized by spectroscopy. Both DBTAAs exhibit strong UV‐Vis absorption properties in the Soret band region. The theoretical second‐order nonlinear optical property, electric dipole moment (μ), dispersion‐free dipole polarizability (α) and first hyper‐polarizability values were calculated by density functional theory and time dependent density functional theory. The ab‐initio quantum mechanical calculation by time‐dependent Hartree‐Fock method was utilized to investigate the dynamic dipole polarizabilities, dynamic second‐order, static, and dynamic third‐order (γ) hyper‐polarizabilities of the DBTAAs. The configuration interaction technique of all doubly occupied molecular orbitals possesses theoretically defined single‐photon absorption (OPA) specifications for the examined structures. The computed maximum OPA wavelengths on both macrocyclic compounds coincide with the preceding measurement outcomes. [ABSTRACT FROM AUTHOR]