,
том 75
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издание 5
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страницы 1559-1565
Quantum chemical DFT study of 4-azatricyclo [5.2.2.02,6] undecane-3,5,8-trione
C.Yohannan Panicker
1
,
Hema Tresa Varghese
2
,
K Madhusoodanan Pillai
3
,
Y Sheena Mary
3
,
K. Raju
3
,
T. K. Manojkumar
4
,
Anna Bielenica
5
,
Christian Van Alsenoy
6
1
Department of Physics, TKM College of Arts and Science, Kollam, Kerala 691005, India
|
2
Department of Physics, Fatima Mata National College, Kollam, Kerala, 691001 India
|
3
Department of Physics, University College, Trivandrum, India
|
4
Indian Institute of Information Technology and Management-Kerala, Technopark Campus, Trivandrum, Kerala 695581, India
|
Тип публикации: Journal Article
Дата публикации: 2010-05-01
scimago Q2
wos Q1
БС1
SJR: 0.664
CiteScore: 8.5
Impact factor: 4.6
ISSN: 13861425, 18733557
PubMed ID:
20226726
Spectroscopy
Analytical Chemistry
Atomic and Molecular Physics, and Optics
Instrumentation
Краткое описание
Fourier-transform-Raman and infrared spectrum of 4-azatricyclo [5.2.2.0(2,6)] undecane-3,5,8-trione were recorded and analyzed. The vibrational wavenumbers were examined theoretically using the Gaussian03 set of quantum chemistry codes, and the normal modes were assigned by potential energy distribution (PED) calculations. The first hyperpolarizability, predicted infrared intensities and Raman activities are reported. The calculated first hyperpolarizability is comparable with reported values of similar structures which makes this compound an attractive object for future studies of nonlinear optics. Optimized geometrical parameters of the compound are in agreement with similar reported structures. The red shift of the NH stretching wavenumber in the infrared spectrum from the computational wavenumber indicates the weakening of NH bond.
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Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
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Journal of Molecular Structure
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Panicker C. et al. Quantum chemical DFT study of 4-azatricyclo [5.2.2.02,6] undecane-3,5,8-trione // Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2010. Vol. 75. No. 5. pp. 1559-1565.
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Panicker C., Varghese H. T., Pillai K. M., Mary Y. S., Raju K., Manojkumar T. K., Bielenica A., Van Alsenoy C. Quantum chemical DFT study of 4-azatricyclo [5.2.2.02,6] undecane-3,5,8-trione // Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2010. Vol. 75. No. 5. pp. 1559-1565.
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TY - JOUR
DO - 10.1016/j.saa.2010.02.017
UR - https://doi.org/10.1016/j.saa.2010.02.017
TI - Quantum chemical DFT study of 4-azatricyclo [5.2.2.02,6] undecane-3,5,8-trione
T2 - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
AU - Panicker, C.Yohannan
AU - Varghese, Hema Tresa
AU - Pillai, K Madhusoodanan
AU - Mary, Y Sheena
AU - Raju, K.
AU - Manojkumar, T. K.
AU - Bielenica, Anna
AU - Van Alsenoy, Christian
PY - 2010
DA - 2010/05/01
PB - Elsevier
SP - 1559-1565
IS - 5
VL - 75
PMID - 20226726
SN - 1386-1425
SN - 1873-3557
ER -
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@article{2010_Panicker,
author = {C.Yohannan Panicker and Hema Tresa Varghese and K Madhusoodanan Pillai and Y Sheena Mary and K. Raju and T. K. Manojkumar and Anna Bielenica and Christian Van Alsenoy},
title = {Quantum chemical DFT study of 4-azatricyclo [5.2.2.02,6] undecane-3,5,8-trione},
journal = {Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy},
year = {2010},
volume = {75},
publisher = {Elsevier},
month = {may},
url = {https://doi.org/10.1016/j.saa.2010.02.017},
number = {5},
pages = {1559--1565},
doi = {10.1016/j.saa.2010.02.017}
}
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Panicker, C.Yohannan, et al. “Quantum chemical DFT study of 4-azatricyclo [5.2.2.02,6] undecane-3,5,8-trione.” Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, vol. 75, no. 5, May. 2010, pp. 1559-1565. https://doi.org/10.1016/j.saa.2010.02.017.