Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

Abstract

In this paper, the molecular geometry, vibrational frequencies and chemical shifts of (6-Methoxy-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodithioate in the ground state have been calculated using the Hartree-Fock and density functional methods with the 6-311++G(d,p) basis set. To investigate the nonlinear optical properties of the title compound, the polarizability and the first hyperpolarizability were calculated. The conformational properties of the molecule have been determined by analyzing molecular energy properties. Using the time dependent density functional theory, electronic absorption spectra have been calculated. Frontier molecular orbitals, natural bond orbitals, natural atomic charges and thermodynamical parameters were also investigated by using the density functional theory calculations.

Theoretical investigations on the structural, spectroscopic, electronic and thermodynamic properties of (3-Oxo-3H-benzo[f]chromen-1yl) methyl N,N-dimethylcarbamodithioate-1ex

“…6, a possible site for nucleophilic processes is predicted on the hydrogens of dimethylamino fragment with a value of +0.057 a.u. The MEP results of the title compound are in agreement with the literature [67,68]. According to these calculated results, the MEP map shows that the most negative potential site is on keto group and the most positive potential sites are around the hydrogen atoms.…”

From 3D to 2D Transition Metal Nitroprussides by Selective Rupture of Axial Bonds

“…The Becke, 3‐parameter, Lee–Yang–Parr (B3LYP) functional has been successfully used previously in some studies to describe zinc and cadmium organometallic complexes . Indeed, D3‐B3LYP calculations have been performed recently to explain for spectroscopic observations on 1m2p solvent and to study the spectroscopic properties of pyrrolidone‐type molecules . Additional information for the corresponding calculations is provided in the theoretical details section.…”

Preparation of a Dual-Functionalized Acid–Base Macroporous Polymer via High Internal Phase Emulsion Templating as a Reusable Catalyst for One-Pot Deacetalization–Henry Reaction

“…In addition, the broad peak at 3000–3600 cm –1 is shifted to the lower wavenumbers due to addition of aliphatic amines to the structures. It is believed that this broad peak results from overlapping of stretching vibration of N–H amines occurs at 3310–3350 cm –1 and stretching vibration of O–H occurs around 3400 cm –1 caused by the trapping of water molecules during the washing process. , These results proved that the EDA is successfully grafted onto poly­(St-VBC). , The dual-functionalized poly­(St-VBC)-NH 2 -SO 3 H showed OSO stretching vibrations (symmetric and asymmetric) at 1027–1214 cm –1 and stretching vibration of C–S at 626 cm –1 relating to the sulfonic acid group, indicating the presence of a −SO 3 H group attached to the amine moiety of the substrate through propyl chain. , …”

“… 79 , 80 The dual-functionalized poly(St-VBC)-NH 2 -SO 3 H showed O=S=O stretching vibrations (symmetric and asymmetric) at 1027–1214 cm –1 and stretching vibration of C–S at 626 cm –1 relating to the sulfonic acid group, indicating the presence of a −SO 3 H group attached to the amine moiety of the substrate through propyl chain. 81 , 82 …”

“…79,80 The dualfunctionalized poly(St-VBC)-NH 2 -SO 3 H showed O�S�O stretching vibrations (symmetric and asymmetric) at 1027− 1214 cm −1 and stretching vibration of C−S at 626 cm −1 relating to the sulfonic acid group, indicating the presence of a −SO 3 H group attached to the amine moiety of the substrate through propyl chain. 81,82 The stretching vibration of aromatic C�C occurred at 1450 cm −1 was considered as internal reference (Figure 4B) and substitution degree of chloride by ethylenediamine was calculated according to the following equation where I 1450 and I 674 are related to the intensity of internal reference and C−Cl groups, respectively. The substitution degree of 84.2% was calculated.…”