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Title: A theoretical study on 3-(4-methoxyphenyl)-1-(pyridin-2-Yl) prop-2-en-1-one

Abstract

This study reports the geometric parameters, vibration frequencies, {sup 13}C and {sup 1}H NMR chemical shifts of 3-(4-Methoxyphenyl)-1-(pyridin-2-yl) prop-2-en-1-one (MPP) molecule calculated by B3LYP level of density functional theory (DFT) with 6-311++G(d,p) basis set. {sup 13}C and {sup 1}H NMR chemical shifts were calculated within GIAO approach which is one of the most common approaches. Additionally, 3D molecular surfaces such as molecular electrostatic potential (MEP) and electrostatic potential (ESP), were simulated by the same level. As a result, obtained theoretical results were found to be consistent with experimental ones. All of calculations were carried out Gaussian 09 package program.

Authors:
; ; ;  [1]
  1. Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54187, Sakarya (Turkey)
Publication Date:
OSTI Identifier:
22591005
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; CARBON 13; CHEMICAL SHIFT; COMPUTERIZED SIMULATION; DENSITY FUNCTIONAL METHOD; HYDROGEN 1; METHOXY RADICALS; MOLECULES; NMR SPECTRA; NUCLEAR MAGNETIC RESONANCE; POTENTIALS; PYRIDINES; SURFACES

Citation Formats

Öner, Nazmiye, Tamer, Ömer, Avci, Davut, and Atalay, Yusuf. A theoretical study on 3-(4-methoxyphenyl)-1-(pyridin-2-Yl) prop-2-en-1-one. United States: N. p., 2016. Web. doi:10.1063/1.4944226.
Öner, Nazmiye, Tamer, Ömer, Avci, Davut, & Atalay, Yusuf. A theoretical study on 3-(4-methoxyphenyl)-1-(pyridin-2-Yl) prop-2-en-1-one. United States. doi:10.1063/1.4944226.
Öner, Nazmiye, Tamer, Ömer, Avci, Davut, and Atalay, Yusuf. Fri . "A theoretical study on 3-(4-methoxyphenyl)-1-(pyridin-2-Yl) prop-2-en-1-one". United States. doi:10.1063/1.4944226.
@article{osti_22591005,
title = {A theoretical study on 3-(4-methoxyphenyl)-1-(pyridin-2-Yl) prop-2-en-1-one},
author = {Öner, Nazmiye and Tamer, Ömer and Avci, Davut and Atalay, Yusuf},
abstractNote = {This study reports the geometric parameters, vibration frequencies, {sup 13}C and {sup 1}H NMR chemical shifts of 3-(4-Methoxyphenyl)-1-(pyridin-2-yl) prop-2-en-1-one (MPP) molecule calculated by B3LYP level of density functional theory (DFT) with 6-311++G(d,p) basis set. {sup 13}C and {sup 1}H NMR chemical shifts were calculated within GIAO approach which is one of the most common approaches. Additionally, 3D molecular surfaces such as molecular electrostatic potential (MEP) and electrostatic potential (ESP), were simulated by the same level. As a result, obtained theoretical results were found to be consistent with experimental ones. All of calculations were carried out Gaussian 09 package program.},
doi = {10.1063/1.4944226},
journal = {AIP Conference Proceedings},
issn = {0094-243X},
number = 1,
volume = 1722,
place = {United States},
year = {2016},
month = {3}
}