DFT calculations of structure and vibrational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3

Gas-phase structure of 2,2,2-trichloroethyl chloroformate studied by electron diffraction and quantum-chemical calculations

“…Further quantum-chemical exploration of structure and bonding properties concern the internal rotation about the O-CH 2 bond indicating that the most stable conformation is anti-anti (C s symmetry), natural bond orbital (NBO) and AIM analyses to rationalise these results as well as exploration of the HOMO and LUMO frontier molecular orbitals that results in information on ionisation potential (IP), electron affinity (EA), electronegativity (w), electrophilicity index (o), hardness (Z) and chemical potential (m). These findings are compared to those previously reported for different acetates [6][7][8][9] and chloroformates. [10][11][12]…”

“…These results agree well with those reported for different compounds of similar structure. [6][7][8][9] Using the Boltzmann distribution and this difference in free energy, the conformational composition was estimated to be 0.52 : 0.48 (C 1 : C s ) at room temperature, taking into account a multiplicity of 2 for the C 1 conformer.…”

“…This angle is very sensitive to the change of substituents as can be seen in related molecules. [6][7][8][9] The anti-anti conformer is almost planar, where the dihedral angles Cl(8)-C(1)-O(3)-C(4) and C(1)-O(3)-C(4)-C(5) are 179.91 and 1801, respectively. The optimised structures of the two possible conformers are shown in Fig.…”

Theoretical study on the molecular structure and vibrational properties, NBO and HOMO–LUMO analysis of the POX3 (X=F, Cl, Br, I) series of molecules

“…These methods of calculation were used in order to reproduce better the experimental results reported by different experimental methods such as GED and microwave measurements. A very good correlation between experimental and theoretical geometrical parameters calculated by MP2 and DFT methods was obtained by different molecules studied in our group of work [30][31][32]. For POI 3 the calculations were performed using LanL2DZ basis sets for iodine atoms and other basis sets for the rest of atoms.…”

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

“…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. Koch et al have proposed criteria on the basis of the AIM theory to establish hydrogen bonding; the electron density at the BCP and its Laplacian are the most representative for this kind of interaction.…”