Quantum mechanical calculations on cis-2,6-bis(2-chlorophenyl)-3,3-dimethylpiperidin-4-one
- Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54187, Sakarya (Turkey)
Quantum mechanical calculations on cis-2, 6-bis (2-chlorophenyl)-3, 3-dimethylpiperidin-4-one were performed by using HSEH1PBE level of density functional theory (DFT) with 6-311++G (d, p) basis set. Geometric parameters of the title molecule in the ground state were found to be in good agreement with experimental data. The frontier molecular orbitals (HOMO and LUMO) were simulated by the same level. Small energy gap between the HOMO and LUMO is an indicator molecular charge transfer within the title molecule. The electronegativity, chemical hardness and softness were also calculated by using HOMO and LUMO energies. Dipole moment, polarizability and hyperpolarizability parameters were also calculated by using HSEH1PBE level. All calculations were carried out with the GAUSSIAN 09 package program.
- OSTI ID:
- 22591006
- Journal Information:
- AIP Conference Proceedings, Vol. 1722, Issue 1; Conference: BPU-9: 9. international physics conference of the Balkan Physical Union, Istanbul (Turkey), 24-27 Aug 2015; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
GENERAL PHYSICS
74 ATOMIC AND MOLECULAR PHYSICS
COMPUTERIZED SIMULATION
DENSITY FUNCTIONAL METHOD
DIPOLE MOMENTS
ELECTRONEGATIVITY
ENERGY GAP
G CODES
GROUND STATES
HARDNESS
MOLECULAR ORBITAL METHOD
MOLECULES
ORGANIC CHLORINE COMPOUNDS
PIPERIDINES
POLARIZABILITY
QUANTUM MECHANICS