Investigation of torsional barriers and nonlinear optical (NLO) properties of phenyltriazines

Molecular Spectroscopy and Molecular Docking Studies on (E)-1-(4-Bromobenzylidene) Thiourea

“…The total static dipole moment μ, the mean polarizability α0, the anisotropy of polarizability Δ α and the mean first hyperpolarizability β 0 , using the x, y, z components [42] are defined as (4) (5) (6) (7) Many organic molecules, containing conjugated π electrons are characterized by large values of molecular first hyperpolarizabilities, were analyzed by means of vibrational spectroscopy [43][44][45][46]. The intra molecular charge transfer from the donor to acceptor group through a single-double bond conjugated path can induce large variations of both the molecular dipole moment and the molecular polarizability, making IR and Raman activity strong at the same time [47].…”

Effect of heterosubstituent and ring puckering angle on linear and nonlinear properties of exo-insaturated four-membered heterocycles, Y=CCH2CH2X: a comparative ab initio, DFT and semi-empirical study

“…It is well known that the torsional and dihedral angles affect significantly the description of the linear and nonlinear properties on conjugated aromatic rings [9][10][11]. However, in the literature, the effect of the ring puckering angle of four-membered heterocycles on these properties has not been reported, which can be interesting due to that the high ring strain contributes to the increase in the polarisation of the bonds within the ring, and it may affect significantly the description of the mentioned electronic properties.…”

“…First, before discussing about the electronic properties, it is important to know the influence of ring puckering angle ϕ and the selected method on the energy of all investigated molecules (1)(2)(3)(4)(5)(6)(7)(8)(9)(10)(11)(12)(13)(14)(15)(16), as the mentioned electronic properties depend strongly on the appropriate description of this parameter [35]. In general, DFT and ab initio methods predicted curves of energy-dependent puckering angle ϕ (E(ϕ)) with an identical behaviour to that reported in the literature [21] for all studied heterocycles.…”

“…Another important molecular factor that affects the NLO properties is the torsional or dihedral angle, which has been studied theoretically on conjugated aromatic rings [9][10][11]. Particularly, the effect of puckering angle on NLO properties for four-membered heterocycles has not been explored previously.…”

“…For heterocycles such as azetidine-3-one, oxetane-3-one and thietane-3-one, some experimental parameters related with geometry and thermodynamic properties have been reported [18][19][20]. Recently, conformational studies and thermodynamic properties have been theoretically calculated for a series of azetidines, oxetanes, phosphetanes and thietanes functionalised with a double bond at position 3 (1)(2)(3)(4)(5)(6)(7)(8)(9)(10)(11)(12)(13)(14)(15)(16) (Figures 2 and 3) using mPW1B95 approach [21]; however, there is little theoretical and experimental information available for these classes of four-membered heterocycles. Therefore, considering the importance of these four-membered heterocycles in the organic chemistry, medicinal chemistry and its high polarity, in this work the influence of the ring puckering angle ϕ and the nature of the heterosubstituent ( Figure 2) on the electronic properties (dipole moment, static polarisability, the first and second static hyperpolarisabilities) for different heterocycles highly strained such as azetidines, oxetanes, phosphetanes and thietanes with a carbon-heteroatom double bond at position 3 were studied ( Figure 3).…”