Ab initio and density functional theory studies on vibrational spectra of 3-{[(4-methoxyphenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one

Abstract

The infrared and Raman spectra of 3-{[(4-methoxyphenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one have been recorded and analysed. Geometry and harmonic vibrational wavenumbers were calculated theoretically using Gaussian 03 set of quantum chemistry codes. Calculations were performed at the Hartree-Fock and DFT (B3LYP) levels of theory using the standard 6-31G* basis. The calculated wavenumbers (B3LYP) agree well with the observed wavenumbers. The proposed assignments of normal modes are based on potential energy distribution (PED) analysis. Calculated infrared intensities and first hyperpolarizability are reported. The prepared compound was identified by NMR and mass spectra. The phenyl C-C stretching modes are equally active as strong bands in both IR and Raman spectra, which are responsible for hyperpolarizability enhancement leading to nonlinear optical activity. The calculated first hyperpolarizability is comparable with the reported values of similar structures and is an attractive object for further studies of non linear optics.

Self-Templated Conversion of a Self-Healing Metallogel into an Active Carbon Quasiaerogel: Boosting Photocatalytic CO2 Reduction by Water

“…Moreover, two new peaks at 1110 and 1131 cm –1 emerged with time. This corresponds to the rocking vibration of the C–H bond of the methyl/methoxy group . This is because methane is formed via the eight-electron reduction pathway [CO 2 + 8H + + 8e – → CH 4 + 2H 2 O] and requires a relatively higher number of charge species than CO or HCOOH.…”

“…This corresponds to the rocking vibration of the C−H bond of the methyl/methoxy group. 78 This is because methane is formed via the eight-electron reduction pathway [CO 2 + 8H + + 8e − → CH 4 + 2H 2 O] and requires a relatively higher number of charge species than CO or HCOOH. The reaction intermediates' peaks gradually grew with time under light illumination, thus validating the catalyst's effectiveness to activate stable 13 CO 2.…”

Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-one

“…The values found or calculated for 2 are consistent with values found experimentally or computationally for corresponding bonds and angles in related compounds such as 2ethyl-3H-quinazoline-4-thione (experimental values available [40]), 3-amino-2-phenyl-3H-quinazolin-4-one (values calculated using the B3LYP/6-31G * , B3LYP/6-311++G(d,p), and M06-2X methods available [41]), 3-(4-methoxybenzylideneamino)-2-phenyl-3H-quinazolin-4-one (values calculated using the B3LYP/6-31G * basis set available [42]), methyl 3,5dibromo-2-diacetylaminobenzoate (experimental data available [43]), and N-(1-diacetylamino-1H-tetrazol-5-yl)acetamide (experimental data available [44]). Figure 1, the molecule has 35 atoms, so there are 105 motions, 3 of which are translational, 3 of which are rotational, and 99 of which are vibration modes.…”

“…For similar quinazoline derivatives [46,47] the ]C=O mode was reported at 1652 (3-{[(2-hydroxyphenyl) methylene]amino}-2-phenylquinazolin-4(3H)-one) and 1673 cm −1 (3-{[(4-fluorophenyl) methylene]amino}-2-phenylquinazolin-4(3H)-one) in the IR spectrum and at 1656 and 1661 cm −1 , respectively, in the Raman spectrum. For 3-(4-methoxybenzylideneamino)-2-phenyl-3H-quinazolin-4-one this mode was seen as a strong band at 1683 cm −1 in the IR spectrum and at 1682 cm −1 in the Raman spectrum and calculated to be 1690 cm −1 using the B3LYP/6-31G * basis set [42].…”

Vibrational Spectroscopy Investigation Using Ab Initio and Density Functional Theory Analysis on the Structure oftert-Butyl 3a-Chloroperhydro-2,6a-epoxyoxireno[e]isoindole-5-carboxylate

“…e vibrational frequencies were also calculated with these methods. e frequency values computed at these levels contain known systematic errors [27][28][29][49][50][51][52][53]. erefore, we have used the scaling factor for HF, B3LYP, and BLYP methods [17,[21][22][23][24][25].…”