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Title: Quantum mechanical calculations on cis-2,6-bis(2-chlorophenyl)-3,3-dimethylpiperidin-4-one

Abstract

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.

Authors:
; ; ;  [1]
  1. Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54187, Sakarya (Turkey)
Publication Date:
OSTI Identifier:
22591006
Resource Type:
Journal Article
Journal Name:
AIP Conference Proceedings
Additional Journal Information:
Journal Volume: 1722; Journal 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); Journal ID: ISSN 0094-243X
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, 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

Citation Formats

Öner, Nazmiye, E-mail: fizikcinaz@gmail.com, Tamer, Ömer, E-mail: omertamer@sakarya.edu.tr, Avci, Davut, E-mail: davci@sakarya.edu.tr, and Atalay, Yusuf, E-mail: yatalay@sakarya.edu.tr. Quantum mechanical calculations on cis-2,6-bis(2-chlorophenyl)-3,3-dimethylpiperidin-4-one. United States: N. p., 2016. Web. doi:10.1063/1.4944227.
Öner, Nazmiye, E-mail: fizikcinaz@gmail.com, Tamer, Ömer, E-mail: omertamer@sakarya.edu.tr, Avci, Davut, E-mail: davci@sakarya.edu.tr, & Atalay, Yusuf, E-mail: yatalay@sakarya.edu.tr. Quantum mechanical calculations on cis-2,6-bis(2-chlorophenyl)-3,3-dimethylpiperidin-4-one. United States. doi:10.1063/1.4944227.
Öner, Nazmiye, E-mail: fizikcinaz@gmail.com, Tamer, Ömer, E-mail: omertamer@sakarya.edu.tr, Avci, Davut, E-mail: davci@sakarya.edu.tr, and Atalay, Yusuf, E-mail: yatalay@sakarya.edu.tr. Fri . "Quantum mechanical calculations on cis-2,6-bis(2-chlorophenyl)-3,3-dimethylpiperidin-4-one". United States. doi:10.1063/1.4944227.
@article{osti_22591006,
title = {Quantum mechanical calculations on cis-2,6-bis(2-chlorophenyl)-3,3-dimethylpiperidin-4-one},
author = {Öner, Nazmiye, E-mail: fizikcinaz@gmail.com and Tamer, Ömer, E-mail: omertamer@sakarya.edu.tr and Avci, Davut, E-mail: davci@sakarya.edu.tr and Atalay, Yusuf, E-mail: yatalay@sakarya.edu.tr},
abstractNote = {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.},
doi = {10.1063/1.4944227},
journal = {AIP Conference Proceedings},
issn = {0094-243X},
number = 1,
volume = 1722,
place = {United States},
year = {2016},
month = {3}
}