AIM and NBO analyses of N–N rotational barrier in monocyclic nitrosamine compounds

Structural, vibrational and electronic characterization of 1-benzyl-3-furoyl-1-phenylthiourea: an experimental and theoretical study

“…The values of charge density for the Table 2 Second-order perturbation theory analysis of the Fock matrix on the NBO basis for 1-benzyl-3-furoyl-1-phenylthiourea calculated at the B3LYP/6-311++G(d,p) level or depleted (r 2 (r) 4 0). These results indicate that the charge density has been concentrated in the inter-nuclear region according to the results reported previously by Roohi et al 43 and calculations performed for different kinds of molecules studied in our group. 39,42,[44][45][46][47] The AIM methodology selfconsistently partitioned any system and its properties into its atomic fragments, considering the gradient vector field of its electron density distribution.…”

Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV–Vis), NBO and Homo–Lumo analysis of 1-benzyl-3-(2-furoyl) thiourea

“…Analyzing the sign of the Laplacian, one can define the regions where the charge density is concentrated (r 2 (q) < 0) or depleted (r 2 (q) > 0). The results shown in Table 3 indicate that the charge density has been concentrated in the inter-nuclear region according with results reported previously by Roohi et al [24] and with calculations performed for different kind of molecules studied in our group [25][26][27][28].…”

“…This analysis were performed in order to understand various second order interactions between the filled orbitals of one subsystem and vacant orbitals of another subsystem, in order to have a measure of the intramolecular delocalization of hyper-conjugation. The topological properties of the electron density at the bond critical points (BCP) have been characterized using the atoms in molecules (AIM) at the B3LYP/6-311++G(d,p) level by using the AIM2000 code [23,24]. The molecular electrostatic potential (MEP) of the title compound is illustrated and evaluated.…”

Vibrational spectra and DFT study of anticancer active molecule 2-(4-Bromophenyl)-1H-benzimidazole by normal coordinate analysis

“…The NBO approach of Weinhold and co-workers [19] has been frequently used in the evaluation of the anomeric effect [20][21][22][23] and the origin of internal rotation barrier [24,25]. The NBO analysis allows estimating the energy of the molecule with the same geometry in the absence of electronic delocalization.…”