Back to Search
Start Over
Spectroscopic theoretical studies and wave function analysis on 1-Phenyl sulfonyl Pyrrole with quantum chemical computation techniques
- Source :
- Materials Today: Proceedings. 50:2826-2835
- Publication Year :
- 2022
- Publisher :
- Elsevier BV, 2022.
-
Abstract
- The present work investigates on structural and chemical studies on 1-Phenyl Sulfonyl Pyrrole(1PSP) using quantum computational methods. The revamped geometric structure and its parameters were obtained through density functional theory (DFT). The electronic absorption transitions were discussed with different solvents were carried out by TD-DFT (Time Dependent Density Functional Theory) method. The IR intensities and Raman activites are tabulated for vibrational wavenunbers and its corresponding PED (Potential Energy Distribution) assignments in percentage were obtained from VEDA4 software. The inter and intra molecular interactions, electrophilic, nucleophilic and chemical reactivity sites are identified by Molecular electrostatic Potential (MEP), HOMO-LUMO (Highest Occupied Molecular Orbital and Lowest Unoccupied Molecular Orbital) and GCRD (Global chemical reactivity descriptors). Mulliken atomic charges were discussed with Natural Bond Orbital (NBO) analysis. Thermodynamic property and Non-linear optical deportment of the title compound is also talked about. Besides the electron localization function map, the density of states are also mapped with Multiwfn software, a wavefunction analyzer.
- Subjects :
- 010302 applied physics
Materials science
02 engineering and technology
Time-dependent density functional theory
021001 nanoscience & nanotechnology
01 natural sciences
Potential energy
Electron localization function
0103 physical sciences
Density of states
Physical chemistry
Density functional theory
Physics::Chemical Physics
0210 nano-technology
Wave function
HOMO/LUMO
Natural bond orbital
Subjects
Details
- ISSN :
- 22147853
- Volume :
- 50
- Database :
- OpenAIRE
- Journal :
- Materials Today: Proceedings
- Accession number :
- edsair.doi...........bf74a22a590f627577cde1bdc60687f3