Estimation of ground and excited states dipole moments of α-hydroxy phenyl hydrazone derivatives: Experimental and quantum chemical methods

Emerging ground and excited state dipole moments and external electric field effect on electronic structure. A solvatochromism and theoretical study on 2-((phenylimino)methyl)phenol derivatives

“…Discrepancy behavior of ip3 can be attributed to the nature of NO 2 group and Cl atom located at meta position. This observation is supported by the earlier published paper in which (E)-4-chloro-2-((2-(4-nitrophenyl)hydrazone)methyl)phenol molecule including para-NO 2 and meta-Cl shows similar behavior [63]. Consequently, ip1 and ip2 molecules have the tendency to behave as organic semiconductor under increasing external EF.…”

Electronic Structure, Optical Properties and Quantum Chemical Investigation on Synthesized Coumarin Derivative in Liquid Media for Optoelectronic Devices

“…However, it is also evident that in studied solvents the excitation spectra showed a blue shift due to the large degree of stabilizati0n of the ground state in polar environments [51]. Also due to the formation of hydrogen-bonded solvated clusters inbetween protic solvents and probe molecule and the blue-shifted spectra is often reported in charge transfer systems [20]. The synthesized 3-BMH compound exhibited a broad emission band under 350 nm excitation wavelength as shown in Fig.…”

“…Therefore, the molecule is more sensitive to the solvent effect, this is perhaps due to some inherent circumstance of DFT formalism are responsible for this kind of inappropriate outcome. Since, it is well understood that the DFT methods are not able to take care of week non-bonding interactions present in a particular system this moderates electron distribution of the model system and hence, electron density becomes significantly irregular [20,60]. This features a virtual increase in polarity of the system, which is a path not quite the same as the original system.…”

“…In recent days, the effect of solvents on excitation and emission characteristics has become a subject of extensive research [16][17][18]. Furthermore, the knowledge of excited state dipole moment of molecule is very much useful in providing the valuable information in designing nonlinear optical materials and geometrical and electronic structure of the molecule in the short-lived excited state, for a chromophore as a function of polarity of the medium, the tunability range of emission energy can also be evaluated using excited-state dipole moment [19][20][21].…”