Evaluation of cervical smear in high risk women

Synthesis, spectral and chemical reactivity analysis of 2,4-dinitrophenyl hydrazone having pyrrole moiety

“…It is generally accepted that accurate prediction of these properties within the finite basis approximation, requires gauge-invariant procedures [53]. 1 H NMR chemical shifts have been calculated with GIAO approach [53]. The 1 H NMR chemical shifts have been calculated at HF/6-31G(d,p), B3LYP/6-31G(d,p) and B3LYP/6-31++G(d,p) level in DMSO-d 6 as the solvent.…”

“…It has been found that the position of the donor http://dx.doi.org/10.1016/j.molstruc.2015.05.020 0022-2860/Ó 2015 Elsevier B.V. All rights reserved. and acceptor groups clearly influence the NLO, spectroscopic and the photophysical properties [1][2][3][4][5][6][7]. The variation of dipole moment, polarizability and first static hyperpolarizability values have been found in gas phase and other solvents [1].…”

“…and acceptor groups clearly influence the NLO, spectroscopic and the photophysical properties [1][2][3][4][5][6][7]. The variation of dipole moment, polarizability and first static hyperpolarizability values have been found in gas phase and other solvents [1]. Hydrazones compounds are versatile intermediates for the syntheses of various heterocyclic compounds [8] and metal complexes showing various analytical importance, biological significant and material applications .…”

Molecular structure, spectroscopic (FT-IR, FT-Raman), NBO analysis of N,N′-diphenyl-6-piperidin-1-yl-[1,3,5]-triazine-2,4-diamine

“…It is well known that the higher values of dipole moment, molecular polarizability, and hyperpolarizability are responsible for NLO properties [30]. The polarizabilities and hyperpolarizability are reported in atomic units (a.u.…”

DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties

“…Moreover, the low value of the energy gap represents low chemical stability due to a high degree of soness, 46 due to which the molecule exhibits large values of polarizability and improved NLO response. 47,48 The FMO representation of the reference molecule BC and newly formed moieties are shown in Fig. 3, where green and red color represent the negative and positive phases of the orbitals, respectively.…”